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source: trunk/GSASIIplot.py @ 2107

Last change on this file since 2107 was 2107, checked in by toby, 7 years ago
Bug fix: 6. After changing mask input plot is redrawn reseting limits and sometimes with two scale bars.; zoom is fixed, reason for two scale bars is unclear, but I am taking a guess that recursive calls to PlotImage? could be the problem, wx.CallAfter? added to these.
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File size: 240.4 KB

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1	# -- coding: utf-8 --
2	'''
3	GSASIIplot: plotting routines
4	===============================
5
6	'''
7	########### SVN repository information ###################
8	# $Date: 2015-12-24 20:15:40 +0000 (Thu, 24 Dec 2015) $
9	# $Author: toby $
10	# $Revision: 2107 $
11	# $URL: trunk/GSASIIplot.py $
12	# $Id: GSASIIplot.py 2107 2015-12-24 20:15:40Z toby $
13	########### SVN repository information ###################
14	import math
15	import time
16	import copy
17	import sys
18	import os.path
19	import numpy as np
20	import numpy.ma as ma
21	import numpy.linalg as nl
22	import wx
23	import wx.aui
24	import wx.glcanvas
25	import matplotlib as mpl
26	import mpl_toolkits.mplot3d.axes3d as mp3d
27	import GSASIIpath
28	GSASIIpath.SetVersionNumber("$Revision: 2107 $")
29	import GSASIIgrid as G2gd
30	import GSASIIimage as G2img
31	import GSASIIpwd as G2pwd
32	import GSASIIIO as G2IO
33	import GSASIIpwdGUI as G2pdG
34	import GSASIIimgGUI as G2imG
35	import GSASIIphsGUI as G2phG
36	import GSASIIlattice as G2lat
37	import GSASIIspc as G2spc
38	import GSASIImath as G2mth
39	import GSASIIctrls as G2G
40	import pytexture as ptx
41	from OpenGL.GL import *
42	from OpenGL.GLU import *
43	import OpenGL.GLE as gle
44	#from OpenGL.GLE import *
45	import gltext
46	from matplotlib.backends.backend_wx import _load_bitmap
47	from matplotlib.backends.backend_wxagg import FigureCanvasWxAgg as Canvas
48	from matplotlib.backends.backend_wxagg import NavigationToolbar2Wx as Toolbar
49
50	# useful degree trig functions
51	sind = lambda x: math.sin(x*math.pi/180.)
52	cosd = lambda x: math.cos(x*math.pi/180.)
53	tand = lambda x: math.tan(x*math.pi/180.)
54	asind = lambda x: 180.*math.asin(x)/math.pi
55	acosd = lambda x: 180.*math.acos(x)/math.pi
56	atan2d = lambda x,y: 180.*math.atan2(y,x)/math.pi
57	atand = lambda x: 180.*math.atan(x)/math.pi
58	# numpy versions
59	npsind = lambda x: np.sin(x*np.pi/180.)
60	npcosd = lambda x: np.cos(x*np.pi/180.)
61	nptand = lambda x: np.tan(x*np.pi/180.)
62	npacosd = lambda x: 180.*np.arccos(x)/np.pi
63	npasind = lambda x: 180.*np.arcsin(x)/np.pi
64	npatand = lambda x: 180.*np.arctan(x)/np.pi
65	npatan2d = lambda x,y: 180.*np.arctan2(x,y)/np.pi
66	GkDelta = unichr(0x0394)
67	Gkrho = unichr(0x03C1)
68
69	class G2PlotMpl(wx.Panel):
70	'Creates a Matplotlib 2-D plot in the GSAS-II graphics window'
71	def __init__(self,parent,id=-1,dpi=None,**kwargs):
72	wx.Panel.__init__(self,parent,id=id,**kwargs)
73	mpl.rcParams['legend.fontsize'] = 10
74	self.figure = mpl.figure.Figure(dpi=dpi,figsize=(5,6))
75	self.canvas = Canvas(self,-1,self.figure)
76	self.toolbar = GSASIItoolbar(self.canvas)
77
78	self.toolbar.Realize()
79
80	sizer=wx.BoxSizer(wx.VERTICAL)
81	sizer.Add(self.canvas,1,wx.EXPAND)
82	sizer.Add(self.toolbar,0,wx.LEFT\|wx.EXPAND)
83	self.SetSizer(sizer)
84
85	class G2PlotOgl(wx.Panel):
86	'Creates an OpenGL plot in the GSAS-II graphics window'
87	def __init__(self,parent,id=-1,dpi=None,**kwargs):
88	self.figure = wx.Panel.__init__(self,parent,id=id,**kwargs)
89	if 'win' in sys.platform: #Windows (& Mac) already double buffered
90	self.canvas = wx.glcanvas.GLCanvas(self,-1,**kwargs)
91	else: #fix from Jim Hester for X systems
92	attribs = (wx.glcanvas.WX_GL_DOUBLEBUFFER,)
93	self.canvas = wx.glcanvas.GLCanvas(self,-1,attribList=attribs,**kwargs)
94	# create GL context for wx > 2.8
95	i,j= wx.__version__.split('.')[0:2]
96	if int(i)+int(j)/10. > 2.8:
97	self.context = wx.glcanvas.GLContext(self.canvas)
98	self.canvas.SetCurrent(self.context)
99	else:
100	self.context = None
101	self.camera = {}
102	sizer=wx.BoxSizer(wx.VERTICAL)
103	sizer.Add(self.canvas,1,wx.EXPAND)
104	self.SetSizer(sizer)
105
106	class G2Plot3D(wx.Panel):
107	'Creates a 3D Matplotlib plot in the GSAS-II graphics window'
108	def __init__(self,parent,id=-1,dpi=None,**kwargs):
109	wx.Panel.__init__(self,parent,id=id,**kwargs)
110	self.figure = mpl.figure.Figure(dpi=dpi,figsize=(6,6))
111	self.canvas = Canvas(self,-1,self.figure)
112	self.toolbar = GSASIItoolbar(self.canvas)
113
114	self.toolbar.Realize()
115
116	sizer=wx.BoxSizer(wx.VERTICAL)
117	sizer.Add(self.canvas,1,wx.EXPAND)
118	sizer.Add(self.toolbar,0,wx.LEFT\|wx.EXPAND)
119	self.SetSizer(sizer)
120
121	class G2PlotNoteBook(wx.Panel):
122	'create a tabbed window for GSAS-II graphics'
123	def __init__(self,parent,id=-1):
124	wx.Panel.__init__(self,parent,id=id)
125	#so one can't delete a plot page!!
126	self.nb = wx.aui.AuiNotebook(self, \
127	style=wx.aui.AUI_NB_DEFAULT_STYLE ^ wx.aui.AUI_NB_CLOSE_ON_ACTIVE_TAB)
128	sizer = wx.BoxSizer()
129	sizer.Add(self.nb,1,wx.EXPAND)
130	self.SetSizer(sizer)
131	self.status = parent.CreateStatusBar()
132	self.status.SetFieldsCount(2)
133	self.status.SetStatusWidths([150,-1])
134	self.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED, self.OnPageChanged)
135	self.nb.Bind(wx.EVT_KEY_UP,self.OnNotebookKey)
136
137	self.plotList = []
138
139	def OnNotebookKey(self,event):
140	'''Called when a keystroke event gets picked up by the notebook window
141	rather the child. This is not expected, but somehow it does sometimes
142	on the Mac and perhaps Linux.
143
144	Assume that the page associated with the currently displayed tab
145	has a child, .canvas; give that child the focus and pass it the event.
146	'''
147	try:
148	Page = self.nb.GetPage(self.nb.GetSelection())
149	except ValueError: # occurs with no plot tabs
150	return
151	try:
152	Page.canvas.SetFocus()
153	wx.PostEvent(Page.canvas,event)
154	except AttributeError:
155	pass
156
157	def addMpl(self,name=""):
158	'Add a tabbed page with a matplotlib plot'
159	page = G2PlotMpl(self.nb)
160	self.nb.AddPage(page,name)
161
162	self.plotList.append(name)
163
164	return page.figure
165
166	def add3D(self,name=""):
167	'Add a tabbed page with a 3D plot'
168	page = G2Plot3D(self.nb)
169	self.nb.AddPage(page,name)
170
171	self.plotList.append(name)
172
173	return page.figure
174
175	def addOgl(self,name=""):
176	'Add a tabbed page with an openGL plot'
177	page = G2PlotOgl(self.nb)
178	self.nb.AddPage(page,name)
179
180	self.plotList.append(name)
181
182	return page.figure
183
184	def Delete(self,name):
185	'delete a tabbed page'
186	try:
187	item = self.plotList.index(name)
188	del self.plotList[item]
189	self.nb.DeletePage(item)
190	except ValueError: #no plot of this name - do nothing
191	return
192
193	def clear(self):
194	'clear all pages from plot window'
195	while self.nb.GetPageCount():
196	self.nb.DeletePage(0)
197	self.plotList = []
198	self.status.DestroyChildren()
199
200	def Rename(self,oldName,newName):
201	'rename a tab'
202	try:
203	item = self.plotList.index(oldName)
204	self.plotList[item] = newName
205	self.nb.SetPageText(item,newName)
206	except ValueError: #no plot of this name - do nothing
207	return
208
209	def OnPageChanged(self,event):
210	'respond to someone pressing a tab on the plot window'
211	if self.plotList:
212	self.status.SetStatusText('Better to select this from GSAS-II data tree',1)
213	self.status.DestroyChildren() #get rid of special stuff on status bar
214
215	class GSASIItoolbar(Toolbar):
216	'Override the matplotlib toolbar so we can add more icons'
217	ON_MPL_HELP = wx.NewId()
218	ON_MPL_KEY = wx.NewId()
219	arrows = {}
220	for direc in ('left','right','up','down','Expand X',
221	'Shrink X','Expand Y','Shrink Y'):
222	arrows[direc] = wx.NewId()
223	def __init__(self,plotCanvas):
224	'''Adds additional icons to toolbar'''
225	Toolbar.__init__(self,plotCanvas)
226	self.plotCanvas = plotCanvas
227	POSITION_OF_CONFIGURE_SUBPLOTS_BTN = 6 # remove one button, nos. start at 1!
228	self.DeleteToolByPos(POSITION_OF_CONFIGURE_SUBPLOTS_BTN) #doesn't work in miniconda
229	self.parent = self.GetParent()
230	key = os.path.join(os.path.split(__file__)[0],'key.ico')
231	self.AddSimpleTool(self.ON_MPL_KEY,_load_bitmap(key),'Key press','Select key press')
232	wx.EVT_TOOL(self,self.ON_MPL_KEY,self.OnKey)
233	help = os.path.join(os.path.split(__file__)[0],'help.ico')
234	self.AddSimpleTool(self.ON_MPL_HELP,_load_bitmap(help),'Help on','Show help on')
235	wx.EVT_TOOL(self,self.ON_MPL_HELP,self.OnHelp)
236	# add arrow keys to control zooming
237	for direc in ('left','right','up','down'):
238	wx.EVT_TOOL(self,self.arrows[direc],self.OnArrow)
239	icon = os.path.join(os.path.split(__file__)[0],direc[0]+'arrow.ico')
240	self.AddSimpleTool(self.arrows[direc],_load_bitmap(icon),
241	'Shift '+direc,'Shift plot '+direc)
242	for direc in ('Expand X','Shrink X','Expand Y','Shrink Y'):
243	fil = ''.join([i[0].lower() for i in direc.split()]+['arrow.ico'])
244	wx.EVT_TOOL(self,self.arrows[direc],self.OnArrow)
245	icon = os.path.join(os.path.split(__file__)[0],fil)
246	self.AddSimpleTool(self.arrows[direc],_load_bitmap(icon),
247	direc,'Zoom: '+direc)
248	def OnArrow(self,event):
249	'reposition limits to scan or zoom by button press'
250	ax = self.plotCanvas.figure.get_axes()[0]
251	xmin,xmax,ymin,ymax = ax.axis()
252	#print xmin,xmax,ymin,ymax
253	if event.Id == self.arrows['right']:
254	delta = (xmax-xmin)/10.
255	xmin -= delta
256	xmax -= delta
257	elif event.Id == self.arrows['left']:
258	delta = (xmax-xmin)/10.
259	xmin += delta
260	xmax += delta
261	elif event.Id == self.arrows['up']:
262	delta = (ymax-ymin)/10.
263	ymin -= delta
264	ymax -= delta
265	elif event.Id == self.arrows['down']:
266	delta = (ymax-ymin)/10.
267	ymin += delta
268	ymax += delta
269	elif event.Id == self.arrows['Expand X']:
270	delta = (xmax-xmin)/10.
271	xmin += delta
272	xmax -= delta
273	elif event.Id == self.arrows['Expand Y']:
274	delta = (ymax-ymin)/10.
275	ymin += delta
276	ymax -= delta
277	elif event.Id == self.arrows['Shrink X']:
278	delta = (xmax-xmin)/10.
279	xmin -= delta
280	xmax += delta
281	elif event.Id == self.arrows['Shrink Y']:
282	delta = (ymax-ymin)/10.
283	ymin -= delta
284	ymax += delta
285	else:
286	# should not happen!
287	GSASIIpath.IPyBreak()
288	self.parent.toolbar.push_current()
289	ax.axis((xmin,xmax,ymin,ymax))
290	#print xmin,xmax,ymin,ymax
291	self.plotCanvas.figure.canvas.draw()
292	self.parent.toolbar.draw()
293	# self.parent.toolbar.push_current()
294
295	def OnHelp(self,event):
296	'Respond to press of help button on plot toolbar'
297	Page = self.GetParent().GetParent()
298	pageNo = Page.GetSelection()
299	bookmark = Page.GetPageText(pageNo)
300	bookmark = bookmark.strip(')').replace('(','_')
301	G2G.ShowHelp(bookmark,self.TopLevelParent)
302	def OnKey(self,event):
303	'''Provide user with list of keystrokes defined for plot as well as an
304	alternate way to access the same functionality
305	'''
306	parent = self.GetParent()
307	if parent.Choice:
308	dlg = wx.SingleChoiceDialog(parent,'Select','Key press',list(parent.Choice))
309	if dlg.ShowModal() == wx.ID_OK:
310	sel = dlg.GetSelection()
311	event.key = parent.Choice[sel][0]
312	parent.keyPress(event)
313	dlg.Destroy()
314
315	################################################################################
316	##### PlotSngl
317	################################################################################
318
319	def PlotSngl(G2frame,newPlot=False,Data=None,hklRef=None,Title=''):
320	'''Structure factor plotting package - displays zone of reflections as rings proportional
321	to F, F**2, etc. as requested
322	'''
323	from matplotlib.patches import Circle,CirclePolygon
324	global HKL,HKLF,HKLref
325	HKLref = hklRef
326
327	def OnSCKeyPress(event):
328	i = zones.index(Data['Zone'])
329	newPlot = False
330	pwdrChoice = {'f':'Fo','s':'Fosq','u':'Unit Fc'}
331	hklfChoice = {'1':'\|DFsq\|>sig','3':'\|DFsq\|>3sig','w':'\|DFsq\|/sig','f':'Fo','s':'Fosq','i':'Unit Fc'}
332	if event.key == 'h':
333	Data['Zone'] = '100'
334	newPlot = True
335	elif event.key == 'k':
336	Data['Zone'] = '010'
337	newPlot = True
338	elif event.key == 'l':
339	Data['Zone'] = '001'
340	newPlot = True
341	elif event.key == 'i':
342	Data['Scale'] *= 1.1
343	elif event.key == 'd':
344	Data['Scale'] /= 1.1
345	elif event.key in ['+','=']:
346	Data['Layer'] = min(Data['Layer']+1,HKLmax[i])
347	elif event.key == '-':
348	Data['Layer'] = max(Data['Layer']-1,HKLmin[i])
349	elif event.key == '0':
350	Data['Layer'] = 0
351	Data['Scale'] = 1.0
352	elif event.key in hklfChoice and 'HKLF' in Name:
353	Data['Type'] = hklfChoice[event.key]
354	newPlot = True
355	elif event.key in pwdrChoice and 'PWDR' in Name:
356	Data['Type'] = pwdrChoice[event.key]
357	newPlot = True
358	PlotSngl(G2frame,newPlot,Data,HKLref,Title)
359
360	def OnSCMotion(event):
361	xpos = event.xdata
362	if xpos:
363	xpos = round(xpos) #avoid out of frame mouse position
364	ypos = round(event.ydata)
365	zpos = Data['Layer']
366	if '100' in Data['Zone']:
367	HKLtxt = '(%d,%d,%d)'%(zpos,xpos,ypos)
368	elif '010' in Data['Zone']:
369	HKLtxt = '(%d,%d,%d)'%(xpos,zpos,ypos)
370	elif '001' in Data['Zone']:
371	HKLtxt = '(%d,%d,%d)'%(xpos,ypos,zpos)
372	Page.canvas.SetToolTipString(HKLtxt)
373	G2frame.G2plotNB.status.SetStatusText('HKL = '+HKLtxt,0)
374
375	def OnSCPress(event):
376	zpos = Data['Layer']
377	xpos = event.xdata
378	if xpos:
379	pos = int(round(event.xdata)),int(round(event.ydata))
380	if '100' in Data['Zone']:
381	hkl = np.array([zpos,pos[0],pos[1]])
382	elif '010' in Data['Zone']:
383	hkl = np.array([pos[0],zpos,pos[1]])
384	elif '001' in Data['Zone']:
385	hkl = np.array([pos[0],pos[1],zpos])
386	h,k,l = hkl
387	hklf = HKLF[np.where(np.all(HKL-hkl == [0,0,0],axis=1))]
388	if len(hklf):
389	Fosq,sig,Fcsq = hklf[0]
390	HKLtxt = '( %.2f %.3f %.2f %.2f)'%(Fosq,sig,Fcsq,(Fosq-Fcsq)/(scale*sig))
391	G2frame.G2plotNB.status.SetStatusText('Fosq, sig, Fcsq, delFsq/sig = '+HKLtxt,1)
392
393	def OnPick(event):
394	pick = event.artist
395	HKLtext = pick.get_gid()
396	Page.canvas.SetToolTipString(HKLtext)
397	G2frame.G2plotNB.status.SetStatusText('H = '+HKLtext,0)
398
399	Name = G2frame.PatternTree.GetItemText(G2frame.PatternId)
400	if not Title:
401	Title = Name
402	try:
403	plotNum = G2frame.G2plotNB.plotList.index('Structure Factors')
404	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
405	if not newPlot:
406	Plot = Page.figure.gca() #get previous powder plot & get limits
407	xylim = Plot.get_xlim(),Plot.get_ylim()
408	Page.figure.clf()
409	Plot = Page.figure.gca() #get a fresh plot after clf()
410	except ValueError:
411	Plot = G2frame.G2plotNB.addMpl('Structure Factors').gca()
412	plotNum = G2frame.G2plotNB.plotList.index('Structure Factors')
413	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
414	Page.canvas.mpl_connect('button_press_event', OnSCPress)
415	Page.canvas.mpl_connect('motion_notify_event', OnSCMotion)
416	Page.canvas.mpl_connect('pick_event', OnPick)
417	Page.canvas.mpl_connect('key_press_event', OnSCKeyPress)
418	Page.keyPress = OnSCKeyPress
419	Page.Choice = (' key press','i: increase scale','d: decrease scale',
420	'h: select 100 zone','k: select 010 zone','l: select 001 zone',
421	'f: select Fo','s: select Fosq','u: select unit Fc',
422	'+: increase index','-: decrease index','0: zero layer',)
423	if 'HKLF' in Name:
424	Page.Choice += ('w: select \|DFsq\|/sig','1: select \|DFsq\|>sig','3: select \|DFsq\|>3sig',)
425	Page.SetFocus()
426	Plot.set_aspect(aspect='equal')
427
428	Type = Data['Type']
429	scale = Data['Scale']
430	HKLmax = Data['HKLmax']
431	HKLmin = Data['HKLmin']
432	FosqMax = Data['FoMax']
433	Super = Data['Super']
434	SuperVec = []
435	if Super:
436	SuperVec = np.array(Data['SuperVec'][0])
437	FoMax = math.sqrt(FosqMax)
438	xlabel = ['k, h=','h, k=','h, l=']
439	ylabel = ['l','l','k']
440	zones = ['100','010','001']
441	pzone = [[1,2],[0,2],[0,1]]
442	izone = zones.index(Data['Zone'])
443	Plot.set_title(Data['Type']+' for '+Title)
444	HKL = []
445	HKLF = []
446	time0 = time.time()
447	sumFo = 0.
448	sumDF = 0.
449	# GSASIIpath.IPyBreak()
450	for refl in HKLref:
451	H = refl[:3]
452	if 'HKLF' in Name:
453	Fosq,sig,Fcsq = refl[5+Super:8+Super]
454	else:
455	Fosq,sig,Fcsq = refl[8+Super],1.0,refl[9+Super]
456	if Super:
457	HKL.append(H+SuperVec*refl[3])
458	else:
459	HKL.append(H)
460	HKLF.append([Fosq,sig,Fcsq])
461	if H[izone] == Data['Layer']:
462	A = 0
463	B = 0
464	if Type == 'Fosq':
465	A = scale*Fosq/FosqMax
466	sumFo += A
467	B = scale*Fcsq/FosqMax
468	C = abs(A-B)
469	sumDF += C
470	elif Type == 'Fo':
471	A = scale*math.sqrt(max(0,Fosq))/FoMax
472	sumFo += A
473	B = scale*math.sqrt(max(0,Fcsq))/FoMax
474	C = abs(A-B)
475	sumDF += C
476	elif Type == 'Unit Fc':
477	A = scale/2
478	B = scale/2
479	C = 0.0
480	if Fcsq and Fosq > 0:
481	A *= min(1.0,Fosq/Fcsq)
482	C = abs(A-B)
483	elif Type == '\|DFsq\|/sig':
484	if sig > 0.:
485	A = scale(Fosq-Fcsq)/(3sig)
486	B = 0
487	elif Type == '\|DFsq\|>sig':
488	if sig > 0.:
489	A = scale(Fosq-Fcsq)/(3sig)
490	if abs(A) < 1.0: A = 0
491	B = 0
492	elif Type == '\|DFsq\|>3sig':
493	if sig > 0.:
494	A = scale(Fosq-Fcsq)/(3sig)
495	if abs(A) < 3.0: A = 0
496	B = 0
497	if Super:
498	h = H+SuperVec*refl[3]
499	if refl[3]:
500	hid = '(%d,%d,%d,%d)'%(refl[0],refl[1],refl[2],refl[3])
501	else:
502	hid = '(%d,%d,%d)'%(refl[0],refl[1],refl[2])
503	else:
504	h = H
505	hid = '(%d,%d,%d)'%(refl[0],refl[1],refl[2])
506	xy = (h[pzone[izone][0]],h[pzone[izone][1]])
507	if Type in ['\|DFsq\|/sig','\|DFsq\|>sig','\|DFsq\|>3sig']:
508	if A > 0.0:
509	Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w',picker=1.,gid=hid))
510	else:
511	Plot.add_artist(Circle(xy,radius=-A,ec='r',fc='w',picker=1.,gid=hid))
512	else:
513	if A > 0.0 and A > B:
514	Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w'))
515	if B:
516	Plot.add_artist(Circle(xy,radius=B,ec='b',fc='w',picker=1.,gid=hid))
517	if A < B:
518	Plot.add_artist(Circle(xy,radius=A,ec='g',fc='w'))
519	radius = C
520	if radius > 0:
521	if A > B:
522	Plot.add_artist(Circle(xy,radius=radius,ec='g',fc='g'))
523	else:
524	Plot.add_artist(Circle(xy,radius=radius,ec='r',fc='r'))
525	# print 'plot time: %.3f'%(time.time()-time0)
526	HKL = np.array(HKL)
527	HKLF = np.array(HKLF)
528	Plot.set_xlabel(xlabel[izone]+str(Data['Layer']),fontsize=12)
529	Plot.set_ylabel(ylabel[izone],fontsize=12)
530	if sumFo and sumDF:
531	G2frame.G2plotNB.status.SetStatusText(xlabel[izone].split(',')[1]+str(Data['Layer'])+ \
532	' layer R = %6.2f%s'%(100.*sumDF/sumFo,'%'),1)
533	else:
534	G2frame.G2plotNB.status.SetStatusText('Use K-box to set plot controls',1)
535	if not newPlot:
536	Page.toolbar.push_current()
537	Plot.set_xlim(xylim[0])
538	Plot.set_ylim(xylim[1])
539	# xylim = []
540	Page.toolbar.push_current()
541	Page.toolbar.draw()
542	else:
543	Plot.set_xlim((HKLmin[pzone[izone][0]],HKLmax[pzone[izone][0]]))
544	Plot.set_ylim((HKLmin[pzone[izone][1]],HKLmax[pzone[izone][1]]))
545	Page.canvas.draw()
546
547	################################################################################
548	##### Plot3DSngl
549	################################################################################
550
551	def Plot3DSngl(G2frame,newPlot=False,Data=None,hklRef=None,Title=False):
552	'''3D Structure factor plotting package - displays reflections as rings proportional
553	to F, F**2, etc. as requested as 3D array
554	'''
555	super2 = unichr(0xb2)
556	global ifBox
557	ifBox = False
558	def OnKeyBox(event):
559	mode = cb.GetValue()
560	if mode in ['jpeg','bmp','tiff',]:
561	try:
562	import Image as Im
563	except ImportError:
564	try:
565	from PIL import Image as Im
566	except ImportError:
567	print "PIL/pillow Image module not present. Cannot save images without this"
568	raise Exception("PIL/pillow Image module not found")
569	try:
570	Fname = os.path.join(Mydir,generalData['Name']+'.'+mode)
571	except NameError: #for when generalData doesn't exist!
572	Fname = os.path.join(Mydir,'unknown'+'.'+mode)
573	print Fname+' saved'
574	size = Page.canvas.GetSize()
575	glPixelStorei(GL_UNPACK_ALIGNMENT, 1)
576	if mode in ['jpeg',]:
577	Pix = glReadPixels(0,0,size[0],size[1],GL_RGBA, GL_UNSIGNED_BYTE)
578	im = Im.new("RGBA", (size[0],size[1]))
579	else:
580	Pix = glReadPixels(0,0,size[0],size[1],GL_RGB, GL_UNSIGNED_BYTE)
581	im = Im.new("RGB", (size[0],size[1]))
582	im.fromstring(Pix)
583	im.save(Fname,mode)
584	cb.SetValue(' save as/key:')
585	G2frame.G2plotNB.status.SetStatusText('Drawing saved to: '+Fname,1)
586	else:
587	event.key = cb.GetValue()[0]
588	cb.SetValue(' save as/key:')
589	wx.CallAfter(OnKey,event)
590	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
591
592	def OnKey(event): #on key UP!!
593	global ifBox
594	Choice = {'F':'Fo','S':'Fosq','U':'Unit','D':'dFsq','W':'dFsq/sig'}
595	viewChoice = {'L':np.array([[0,0,1],[1,0,0],[0,1,0]]),'K':np.array([[0,1,0],[0,0,1],[1,0,0]]),'H':np.array([[1,0,0],[0,0,1],[0,1,0]])}
596	try:
597	keyCode = event.GetKeyCode()
598	if keyCode > 255:
599	keyCode = 0
600	key = chr(keyCode)
601	except AttributeError: #if from OnKeyBox above
602	key = str(event.key).upper()
603	if key in ['C','H','K','L']:
604	if key == 'C':
605	Data['Zone'] = False
606	key = 'L'
607	Data['viewKey'] = key
608	drawingData['viewPoint'][0] = np.array(drawingData['default'])
609	drawingData['viewDir'] = viewChoice[key][0]
610	drawingData['viewUp'] = viewChoice[key][1]
611	drawingData['oldxy'] = []
612	if Data['Zone']:
613	if key == 'L':
614	Q = [-1,0,0,0]
615	else:
616	V0 = viewChoice[key][0]
617	V1 = viewChoice[key][1]
618	V0 = np.inner(Amat,V0)
619	V1 = np.inner(Amat,V1)
620	V0 /= nl.norm(V0)
621	V1 /= nl.norm(V1)
622	A = np.arccos(np.sum(V1*V0))
623	Q = G2mth.AV2Q(-A,viewChoice[key][2])
624	G2frame.G2plotNB.status.SetStatusText('zone = %s'%(str(list(viewChoice[key][0]))),1)
625	else:
626	V0 = viewChoice[key][0]
627	V = np.inner(Bmat,V0)
628	V /= np.sqrt(np.sum(V**2))
629	V *= np.array([0,0,1])
630	A = np.arccos(np.sum(V*V0))
631	Q = G2mth.AV2Q(-A,viewChoice[key][2])
632	drawingData['Quaternion'] = Q
633	elif key in 'Z':
634	Data['Zone'] = not Data['Zone']
635	elif key in 'B':
636	ifBox = not ifBox
637	elif key in ['+','=']:
638	Data['Scale'] *= 1.25
639	elif key == '-':
640	Data['Scale'] /= 1.25
641	elif key == 'P':
642	vec = viewChoice[Data['viewKey']][0]
643	drawingData['viewPoint'][0] -= vec
644	elif key == 'N':
645	vec = viewChoice[Data['viewKey']][0]
646	drawingData['viewPoint'][0] += vec
647	elif key == '0':
648	drawingData['viewPoint'][0] = np.array([0,0,0])
649	Data['Scale'] = 1.0
650	elif key == 'I':
651	Data['Iscale'] = not Data['Iscale']
652	elif key in Choice:
653	Data['Type'] = Choice[key]
654	Draw('key')
655
656	Name = G2frame.PatternTree.GetItemText(G2frame.PatternId)
657	if Title and Title in G2frame.GetPhaseData(): #NB: save image as e.g. jpeg will fail if False; MyDir is unknown
658	generalData = G2frame.GetPhaseData()[Title]['General']
659	cell = generalData['Cell'][1:7]
660	Mydir = generalData['Mydir']
661	else:
662	Title = 'Unknown'
663	cell = [10,10,10,90,90,90]
664	Mydir = G2frame.dirname
665	drawingData = Data['Drawing']
666	Super = Data['Super']
667	SuperVec = []
668	if Super:
669	SuperVec = np.array(Data['SuperVec'][0])
670	defaultViewPt = copy.copy(drawingData['viewPoint'])
671	Amat,Bmat = G2lat.cell2AB(cell) #Amat - crystal to cartesian, Bmat - inverse
672	Gmat,gmat = G2lat.cell2Gmat(cell)
673	invcell = G2lat.Gmat2cell(Gmat)
674	A4mat = np.concatenate((np.concatenate((Amat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
675	B4mat = np.concatenate((np.concatenate((Bmat,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
676	drawingData['Quaternion'] = G2mth.AV2Q(2*np.pi,np.inner(Bmat,[0,0,1]))
677	Wt = np.array([255,255,255])
678	Rd = np.array([255,0,0])
679	Gr = np.array([0,255,0])
680	wxGreen = wx.Colour(0,255,0)
681	Bl = np.array([0,0,255])
682	Or = np.array([255,128,0])
683	wxOrange = wx.Colour(255,128,0)
684	uBox = np.array([[0,0,0],[1,0,0],[1,1,0],[0,1,0],[0,0,1],[1,0,1],[1,1,1],[0,1,1]])
685	uEdges = np.array([
686	[uBox[0],uBox[1]],[uBox[0],uBox[3]],[uBox[0],uBox[4]],[uBox[1],uBox[2]],
687	[uBox[2],uBox[3]],[uBox[1],uBox[5]],[uBox[2],uBox[6]],[uBox[3],uBox[7]],
688	[uBox[4],uBox[5]],[uBox[5],uBox[6]],[uBox[6],uBox[7]],[uBox[7],uBox[4]]])
689	uColors = [Rd,Gr,Bl, Wt,Wt,Wt, Wt,Wt,Wt, Wt,Wt,Wt]
690
691	def FillHKLRC():
692	sumFo2 = 0.
693	sumDF2 = 0.
694	sumFo = 0.
695	sumDF = 0.
696	R = np.zeros(len(hklRef))
697	C = []
698	HKL = []
699	RC = []
700	for i,refl in enumerate(hklRef):
701	H = refl[:3]
702	if 'HKLF' in Name:
703	Fosq,sig,Fcsq = refl[5+Super:8+Super]
704	if refl[3+Super] < 0:
705	Fosq,sig,Fcsq = [0,1,0]
706	else:
707	Fosq,sig,Fcsq = refl[8+Super],1.0,refl[9+Super]
708	sumFo2 += Fosq
709	sumDF2 += abs(Fosq-Fcsq)
710	if Fosq > 0.:
711	sumFo += np.sqrt(Fosq)
712	sumDF += abs(np.sqrt(Fosq)-np.sqrt(Fcsq))
713	if Super:
714	HKL.append(H+SuperVec*refl[3])
715	else:
716	HKL.append(H)
717	if Data['Type'] == 'Unit':
718	R[i] = 0.1
719	C.append(Gr)
720	elif Data['Type'] == 'Fosq':
721	if Fosq > 0:
722	R[i] = Fosq
723	C.append(Gr)
724	else:
725	R[i] = -Fosq
726	C.append(Rd)
727	elif Data['Type'] == 'Fo':
728	if Fosq > 0:
729	R[i] = np.sqrt(Fosq)
730	C.append(Gr)
731	else:
732	R[i] = np.sqrt(-Fosq)
733	C.append(Rd)
734	elif Data['Type'] == 'dFsq/sig':
735	dFsig = (Fosq-Fcsq)/sig
736	if dFsig > 0:
737	R[i] = dFsig
738	C.append(Gr)
739	else:
740	R[i] = -dFsig
741	C.append(Rd)
742	elif Data['Type'] == 'dFsq':
743	dF = Fosq-Fcsq
744	if dF > 0:
745	R[i] = dF
746	C.append(Gr)
747	else:
748	R[i] = -dF
749	C.append(Rd)
750	R /= np.max(R)
751	R *= Data['Scale']
752	R = np.where(R<1.e-5,1.e-5,R)
753	if Data['Iscale']:
754	R = np.where(R<=1.,R,1.)
755	C = np.array(C)
756	C = (C.T*R).T
757	R = np.ones_like(R)*0.05
758	RF = 100.
759	RF2 = 100.
760	if sumFo and sumDF:
761	RF = 100.*sumDF/sumFo
762	RF2 = 100.*sumDF2/sumFo2
763	return HKL,zip(list(R),C),RF,RF2
764
765	def GetTruePosition(xy):
766	View = glGetIntegerv(GL_VIEWPORT)
767	Proj = glGetDoublev(GL_PROJECTION_MATRIX)
768	Model = glGetDoublev(GL_MODELVIEW_MATRIX)
769	Zmax = 1.
770	xy = [int(xy[0]),int(View[3]-xy[1])]
771	for i,ref in enumerate(hklRef):
772	h,k,l = ref[:3]
773	X,Y,Z = gluProject(h,k,l,Model,Proj,View)
774	XY = [int(X),int(Y)]
775	if np.allclose(xy,XY,atol=10) and Z < Zmax:
776	Zmax = Z
777	return [int(h),int(k),int(l)]
778
779	def SetTranslation(newxy):
780	#first get translation vector in screen coords.
781	oldxy = drawingData['oldxy']
782	if not len(oldxy): oldxy = list(newxy)
783	dxy = newxy-oldxy
784	drawingData['oldxy'] = list(newxy)
785	V = np.array([-dxy[0],dxy[1],0.])
786	#then transform to rotated crystal coordinates & apply to view point
787	Q = drawingData['Quaternion']
788	V = np.inner(Bmat,G2mth.prodQVQ(G2mth.invQ(Q),V))
789	Tx,Ty,Tz = drawingData['viewPoint'][0]
790	Tx += V[0]*0.1
791	Ty += V[1]*0.1
792	Tz += V[2]*0.1
793	drawingData['viewPoint'][0] = np.array([Tx,Ty,Tz])
794
795	def SetRotation(newxy):
796	'Perform a rotation in x-y space due to a left-mouse drag'
797	#first get rotation vector in screen coords. & angle increment
798	oldxy = drawingData['oldxy']
799	if not len(oldxy): oldxy = list(newxy)
800	dxy = newxy-oldxy
801	drawingData['oldxy'] = list(newxy)
802	V = np.array([dxy[1],dxy[0],0.])
803	A = 0.25np.sqrt(dxy[0]2+dxy[1]*2)
804	if not A: return # nothing changed, nothing to do
805	# next transform vector back to xtal coordinates via inverse quaternion
806	# & make new quaternion
807	Q = drawingData['Quaternion']
808	V = G2mth.prodQVQ(G2mth.invQ(Q),np.inner(Bmat,V))
809	DQ = G2mth.AVdeg2Q(A,V)
810	Q = G2mth.prodQQ(Q,DQ)
811	drawingData['Quaternion'] = Q
812	# finally get new view vector - last row of rotation matrix
813	VD = np.inner(Bmat,G2mth.Q2Mat(Q)[2])
814	VD /= np.sqrt(np.sum(VD**2))
815	drawingData['viewDir'] = VD
816
817	def SetRotationZ(newxy):
818	#first get rotation vector (= view vector) in screen coords. & angle increment
819	View = glGetIntegerv(GL_VIEWPORT)
820	cent = [View[2]/2,View[3]/2]
821	oldxy = drawingData['oldxy']
822	if not len(oldxy): oldxy = list(newxy)
823	dxy = newxy-oldxy
824	drawingData['oldxy'] = list(newxy)
825	V = drawingData['viewDir']
826	A = [0,0]
827	A[0] = dxy[1]*.25
828	A[1] = dxy[0]*.25
829	if newxy[0] > cent[0]:
830	A[0] *= -1
831	if newxy[1] < cent[1]:
832	A[1] *= -1
833	# next transform vector back to xtal coordinates & make new quaternion
834	Q = drawingData['Quaternion']
835	V = np.inner(Amat,V)
836	Qx = G2mth.AVdeg2Q(A[0],V)
837	Qy = G2mth.AVdeg2Q(A[1],V)
838	Q = G2mth.prodQQ(Q,Qx)
839	Q = G2mth.prodQQ(Q,Qy)
840	drawingData['Quaternion'] = Q
841
842	def OnMouseDown(event):
843	xy = event.GetPosition()
844	drawingData['oldxy'] = list(xy)
845
846	def OnMouseMove(event):
847	if event.ShiftDown(): #don't want any inadvertant moves when picking
848	return
849	newxy = event.GetPosition()
850
851	if event.Dragging():
852	if event.LeftIsDown():
853	SetRotation(newxy)
854	Q = drawingData['Quaternion']
855	elif event.RightIsDown():
856	SetTranslation(newxy)
857	Tx,Ty,Tz = drawingData['viewPoint'][0]
858	elif event.MiddleIsDown():
859	SetRotationZ(newxy)
860	Q = drawingData['Quaternion']
861	Draw('move')
862	else:
863	hkl = GetTruePosition(newxy)
864	if hkl:
865	h,k,l = hkl
866	Page.canvas.SetToolTipString('%d,%d,%d'%(h,k,l))
867	G2frame.G2plotNB.status.SetStatusText('hkl = %d,%d,%d'%(h,k,l),1)
868
869	def OnMouseWheel(event):
870	if event.ShiftDown():
871	return
872	drawingData['cameraPos'] += event.GetWheelRotation()/120.
873	drawingData['cameraPos'] = max(0.1,min(20.00,drawingData['cameraPos']))
874	Draw('wheel')
875
876	def SetBackground():
877	R,G,B,A = Page.camera['backColor']
878	glClearColor(R,G,B,A)
879	glClear(GL_COLOR_BUFFER_BIT \| GL_DEPTH_BUFFER_BIT)
880
881	def SetLights():
882	glEnable(GL_DEPTH_TEST)
883	glShadeModel(GL_SMOOTH)
884	glEnable(GL_LIGHTING)
885	glEnable(GL_LIGHT0)
886	glLightModeli(GL_LIGHT_MODEL_TWO_SIDE,0)
887	glLightfv(GL_LIGHT0,GL_AMBIENT,[1,1,1,.8])
888	glLightfv(GL_LIGHT0,GL_DIFFUSE,[1,1,1,1])
889
890	def RenderBox(x,y,z):
891	xyz = np.array([x,y,z])
892	glEnable(GL_COLOR_MATERIAL)
893	glLineWidth(1)
894	glPushMatrix()
895	glTranslate(x,y,z)
896	glColor4ubv([0,0,0,0])
897	glBegin(GL_LINES)
898	for line,color in zip(uEdges,uColors):
899	glColor3ubv(color)
900	glVertex3fv(line[0])
901	glVertex3fv(line[1])
902	glEnd()
903	glPopMatrix()
904	glColor4ubv([0,0,0,0])
905	glDisable(GL_COLOR_MATERIAL)
906
907	def RenderUnitVectors(x,y,z):
908	xyz = np.array([x,y,z])
909	glEnable(GL_COLOR_MATERIAL)
910	glLineWidth(1)
911	glPushMatrix()
912	glTranslate(x,y,z)
913	glBegin(GL_LINES)
914	for line,color in zip(uEdges,uColors)[:3]:
915	glColor3ubv(color)
916	glVertex3fv([0,0,0])
917	# glVertex3fv(-line[1])
918	glVertex3fv(line[1])
919	glEnd()
920	glPopMatrix()
921	glColor4ubv([0,0,0,0])
922	glDisable(GL_COLOR_MATERIAL)
923
924	def RenderDots(XYZ,RC):
925	glEnable(GL_COLOR_MATERIAL)
926	XYZ = np.array(XYZ)
927	glPushMatrix()
928	for xyz,rc in zip(XYZ,RC):
929	x,y,z = xyz
930	r,c = rc
931	glColor3ubv(c)
932	glPointSize(r*50)
933	glBegin(GL_POINTS)
934	glVertex3fv(xyz)
935	glEnd()
936	glPopMatrix()
937	glColor4ubv([0,0,0,0])
938	glDisable(GL_COLOR_MATERIAL)
939
940	def Draw(caller=''):
941	#useful debug?
942	# if caller:
943	# print caller
944	# end of useful debug
945	VS = np.array(Page.canvas.GetSize())
946	aspect = float(VS[0])/float(VS[1])
947	cPos = drawingData['cameraPos']
948	Zclip = drawingData['Zclip']*cPos/20.
949	if Data['Zone']:
950	Zclip = 0.1
951	Q = drawingData['Quaternion']
952	Tx,Ty,Tz = drawingData['viewPoint'][0][:3]
953	G,g = G2lat.cell2Gmat(cell)
954	GS = G
955	GS[0][1] = GS[1][0] = math.sqrt(GS[0][0]*GS[1][1])
956	GS[0][2] = GS[2][0] = math.sqrt(GS[0][0]*GS[2][2])
957	GS[1][2] = GS[2][1] = math.sqrt(GS[1][1]*GS[2][2])
958
959	HKL,RC,RF,RF2 = FillHKLRC()
960	G2frame.G2plotNB.status.SetStatusText \
961	('Plot type = %s for %s; RF = %6.2f%%, RF%s = %6.2f%%'%(Data['Type'],Name,RF,super2,RF2),1)
962
963	SetBackground()
964	glInitNames()
965	glPushName(0)
966
967	glMatrixMode(GL_PROJECTION)
968	glLoadIdentity()
969	glViewport(0,0,VS[0],VS[1])
970	gluPerspective(20.,aspect,cPos-Zclip,cPos+Zclip)
971	gluLookAt(0,0,cPos,0,0,0,0,1,0)
972	SetLights()
973
974	glMatrixMode(GL_MODELVIEW)
975	glLoadIdentity()
976	matRot = G2mth.Q2Mat(Q)
977	matRot = np.concatenate((np.concatenate((matRot,[[0],[0],[0]]),axis=1),[[0,0,0,1],]),axis=0)
978	glMultMatrixf(matRot.T)
979	glMultMatrixf(B4mat.T)
980	glTranslate(-Tx,-Ty,-Tz)
981	x,y,z = drawingData['viewPoint'][0]
982	if ifBox:
983	RenderBox(x,y,z)
984	else:
985	RenderUnitVectors(x,y,z)
986	RenderUnitVectors(0,0,0)
987	RenderDots(HKL,RC)
988	time0 = time.time()
989	if Page.context: Page.canvas.SetCurrent(Page.context) # wx 2.9 fix
990	Page.canvas.SwapBuffers()
991
992	# PlotStructure execution starts here (N.B. initialization above)
993	try:
994	plotNum = G2frame.G2plotNB.plotList.index('3D Structure Factors')
995	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
996	except ValueError:
997	Plot = G2frame.G2plotNB.addOgl('3D Structure Factors')
998	plotNum = G2frame.G2plotNB.plotList.index('3D Structure Factors')
999	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1000	Page.views = False
1001	view = False
1002	altDown = False
1003	Font = Page.GetFont()
1004	Page.SetFocus()
1005	Page.Choice = None
1006	choice = [' save as/key:','jpeg','tiff','bmp','h: view down h','k: view down k','l: view down l',
1007	'z: zero zone toggle','c: reset to default','b: toggle box ','+: increase scale','-: decrease scale',
1008	'f: Fobs','s: Fobs**2','u: unit','d: Fo-Fc','w: DF/sig','i: toggle intensity scaling']
1009	cb = wx.ComboBox(G2frame.G2plotNB.status,style=wx.CB_DROPDOWN\|wx.CB_READONLY,choices=choice)
1010	cb.Bind(wx.EVT_COMBOBOX, OnKeyBox)
1011	cb.SetValue(' save as/key:')
1012	Page.canvas.Bind(wx.EVT_MOUSEWHEEL, OnMouseWheel)
1013	Page.canvas.Bind(wx.EVT_LEFT_DOWN, OnMouseDown)
1014	Page.canvas.Bind(wx.EVT_RIGHT_DOWN, OnMouseDown)
1015	Page.canvas.Bind(wx.EVT_MIDDLE_DOWN, OnMouseDown)
1016	Page.canvas.Bind(wx.EVT_KEY_UP, OnKey)
1017	Page.canvas.Bind(wx.EVT_MOTION, OnMouseMove)
1018	# Page.canvas.Bind(wx.EVT_SIZE, OnSize)
1019	Page.camera['position'] = drawingData['cameraPos']
1020	Page.camera['viewPoint'] = np.inner(Amat,drawingData['viewPoint'][0])
1021	Page.camera['backColor'] = np.array(list(drawingData['backColor'])+[0,])/255.
1022	Page.controls = Data
1023	try:
1024	Page.canvas.SetCurrent()
1025	except:
1026	pass
1027	Draw('main')
1028	# if firstCall: Draw('main') # draw twice the first time that graphics are displayed
1029
1030
1031	################################################################################
1032	##### PlotPatterns
1033	################################################################################
1034
1035	def PlotPatterns(G2frame,newPlot=False,plotType='PWDR'):
1036	'''Powder pattern plotting package - displays single or multiple powder patterns as intensity vs
1037	2-theta, q or TOF. Can display multiple patterns as "waterfall plots" or contour plots. Log I
1038	plotting available.
1039	'''
1040	global exclLines
1041	global DifLine
1042	global Ymax
1043	global Pattern
1044	plottype = plotType
1045	if not G2frame.PatternId:
1046	return
1047	if 'PKS' in plottype:
1048	PlotPowderLines(G2frame)
1049	return
1050	#patch
1051	data = G2frame.PatternTree.GetItemPyData(G2frame.PatternId)
1052	if 'Offset' not in data[0] and plotType in ['PWDR','SASD']: #plot offset data
1053	data[0].update({'Offset':[0.0,0.0],'delOffset':0.02,'refOffset':-1.0,
1054	'refDelt':0.01,})
1055	G2frame.PatternTree.SetItemPyData(G2frame.PickId,data)
1056	#end patch
1057	def OnPlotKeyPress(event):
1058	try: #one way to check if key stroke will work on plot
1059	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1060	except TypeError:
1061	G2frame.G2plotNB.status.SetStatusText('Select '+plottype+' pattern first',1)
1062	return
1063	newPlot = False
1064	if event.key == 'w':
1065	G2frame.Weight = not G2frame.Weight
1066	if not G2frame.Weight and 'PWDR' in plottype:
1067	G2frame.SinglePlot = True
1068	newPlot = True
1069	elif event.key == 'e' and 'SASD' in plottype:
1070	G2frame.ErrorBars = not G2frame.ErrorBars
1071	elif event.key == 'b':
1072	G2frame.SubBack = not G2frame.SubBack
1073	if not G2frame.SubBack:
1074	G2frame.SinglePlot = True
1075	elif event.key == 'n':
1076	if G2frame.Contour:
1077	pass
1078	else:
1079	G2frame.logPlot = not G2frame.logPlot
1080	if not G2frame.logPlot:
1081	Pattern[0]['Offset'][0] = 0
1082	newPlot = True
1083	elif event.key == 's' and 'PWDR' in plottype:
1084	if G2frame.Contour:
1085	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
1086	choice.sort()
1087	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
1088	if dlg.ShowModal() == wx.ID_OK:
1089	sel = dlg.GetSelection()
1090	G2frame.ContourColor = choice[sel]
1091	else:
1092	G2frame.ContourColor = 'Paired'
1093	dlg.Destroy()
1094	elif G2frame.SinglePlot:
1095	G2frame.plotStyle['sqrtPlot'] = not G2frame.plotStyle['sqrtPlot']
1096	if G2frame.plotStyle['sqrtPlot']:
1097	Pattern[0]['delOffset'] = .002
1098	Pattern[0]['refOffset'] = -1.0
1099	Pattern[0]['refDelt'] = .001
1100	else:
1101	Pattern[0]['delOffset'] = .02
1102	Pattern[0]['refOffset'] = -1.0
1103	Pattern[0]['refDelt'] = .01
1104	newPlot = True
1105	elif event.key == 'u' and (G2frame.Contour or not G2frame.SinglePlot):
1106	if G2frame.Contour:
1107	G2frame.Cmax = min(1.0,G2frame.Cmax*1.2)
1108	elif Pattern[0]['Offset'][0] < 100.:
1109	Pattern[0]['Offset'][0] += 1.
1110	elif event.key == 'd' and (G2frame.Contour or not G2frame.SinglePlot):
1111	if G2frame.Contour:
1112	G2frame.Cmax = max(0.0,G2frame.Cmax*0.8)
1113	elif Pattern[0]['Offset'][0] > 0.:
1114	Pattern[0]['Offset'][0] -= 1.
1115	elif event.key == 'l' and not G2frame.SinglePlot:
1116	Pattern[0]['Offset'][1] -= 1.
1117	elif event.key == 'r' and not G2frame.SinglePlot:
1118	Pattern[0]['Offset'][1] += 1.
1119	elif event.key == 'o' and not G2frame.SinglePlot:
1120	G2frame.Cmax = 1.0
1121	Pattern[0]['Offset'] = [0,0]
1122	elif event.key == 'c' and 'PWDR' in plottype:
1123	newPlot = True
1124	if not G2frame.Contour:
1125	G2frame.SinglePlot = False
1126	Pattern[0]['Offset'] = [0.,0.]
1127	else:
1128	G2frame.SinglePlot = True
1129	G2frame.Contour = not G2frame.Contour
1130	elif event.key == 'q':
1131	if 'PWDR' in plottype:
1132	newPlot = True
1133	G2frame.plotStyle['qPlot'] = not G2frame.plotStyle['qPlot']
1134	G2frame.plotStyle['dPlot'] = False
1135	elif 'SASD' in plottype:
1136	newPlot = True
1137	G2frame.plotStyle['sqPlot'] = not G2frame.plotStyle['sqPlot']
1138	elif event.key == 't' and 'PWDR' in plottype:
1139	G2frame.plotStyle['dPlot'] = not G2frame.plotStyle['dPlot']
1140	G2frame.plotStyle['qPlot'] = False
1141	newPlot = True
1142	elif event.key == 'm':
1143	G2frame.plotStyle['sqrtPlot'] = False
1144	G2frame.SinglePlot = not G2frame.SinglePlot
1145	newPlot = True
1146	elif event.key in ['+','=']:
1147	if G2frame.PickId:
1148	G2frame.PickId = False
1149	elif event.key == 'i' and G2frame.Contour: #for smoothing contour plot
1150	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
1151	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
1152	'mitchell','sinc','lanczos']
1153	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
1154	if dlg.ShowModal() == wx.ID_OK:
1155	sel = dlg.GetSelection()
1156	G2frame.Interpolate = choice[sel]
1157	else:
1158	G2frame.Interpolate = 'nearest'
1159	dlg.Destroy()
1160	else:
1161	# print 'no binding for key',event.key
1162	#GSASIIpath.IPyBreak()
1163	return
1164	wx.CallAfter(PlotPatterns,G2frame,newPlot=newPlot,plotType=plottype)
1165
1166	def OnMotion(event):
1167	xpos = event.xdata
1168	if xpos: #avoid out of frame mouse position
1169	ypos = event.ydata
1170	Page.canvas.SetCursor(wx.CROSS_CURSOR)
1171	try:
1172	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1173	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1174	q = xpos
1175	dsp = 2.*np.pi/q
1176	try:
1177	xpos = G2lat.Dsp2pos(Parms,2.0*np.pi/xpos)
1178	except ValueError: #avoid bad value in asin beyond upper limit
1179	pass
1180	elif 'SASD' in plottype:
1181	q = xpos
1182	dsp = 2.*np.pi/q
1183	elif G2frame.plotStyle['dPlot']:
1184	dsp = xpos
1185	q = 2.*np.pi/dsp
1186	xpos = G2lat.Dsp2pos(Parms,xpos)
1187	elif G2frame.Contour and 'T' in Parms['Type'][0]:
1188	xpos = X[xpos]
1189	dsp = G2lat.Pos2dsp(Parms,xpos)
1190	q = 2.*np.pi/dsp
1191	else:
1192	dsp = G2lat.Pos2dsp(Parms,xpos)
1193	q = 2.*np.pi/dsp
1194	if G2frame.Contour: #PWDR only
1195	if 'C' in Parms['Type'][0]:
1196	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f pattern ID =%5d'%(xpos,dsp,q,int(ypos)),1)
1197	else:
1198	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q = %9.5f pattern ID =%5d'%(xpos,dsp,q,int(ypos)),1)
1199	else:
1200	if 'C' in Parms['Type'][0]:
1201	if 'PWDR' in plottype:
1202	if G2frame.plotStyle['sqrtPlot']:
1203	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f sqrt(Intensity) =%9.2f'%(xpos,dsp,q,ypos),1)
1204	else:
1205	G2frame.G2plotNB.status.SetStatusText('2-theta =%9.3f d =%9.5f q = %9.5f Intensity =%9.2f'%(xpos,dsp,q,ypos),1)
1206	elif 'SASD' in plottype:
1207	G2frame.G2plotNB.status.SetStatusText('q =%12.5g Intensity =%12.5g d =%9.1f'%(q,ypos,dsp),1)
1208	else:
1209	if G2frame.plotStyle['sqrtPlot']:
1210	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q =%9.5f sqrt(Intensity) =%9.2f'%(xpos,dsp,q,ypos),1)
1211	else:
1212	G2frame.G2plotNB.status.SetStatusText('TOF =%9.3f d =%9.5f q =%9.5f Intensity =%9.2f'%(xpos,dsp,q,ypos),1)
1213	if G2frame.itemPicked:
1214	Page.canvas.SetToolTipString('%9.5f'%(xpos))
1215	if G2frame.PickId:
1216	found = []
1217	pickIdText = G2frame.PatternTree.GetItemText(G2frame.PickId)
1218	if pickIdText in ['Index Peak List','Unit Cells List','Reflection Lists'] or \
1219	'PWDR' in pickIdText:
1220	indx = -1
1221	if pickIdText in ['Index Peak List','Unit Cells List',]:
1222	indx = -2
1223	if len(G2frame.HKL):
1224	view = Page.toolbar._views.forward()[0][:2]
1225	wid = view[1]-view[0]
1226	found = G2frame.HKL[np.where(np.fabs(G2frame.HKL.T[indx]-xpos) < 0.002*wid)]
1227	if len(found):
1228	if len(found[0]) > 6: #SS reflections
1229	h,k,l,m = found[0][:4]
1230	Page.canvas.SetToolTipString('%d,%d,%d,%d'%(int(h),int(k),int(l),int(m)))
1231	else:
1232	h,k,l = found[0][:3]
1233	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
1234	else:
1235	Page.canvas.SetToolTipString('')
1236
1237	except TypeError:
1238	G2frame.G2plotNB.status.SetStatusText('Select '+plottype+' pattern first',1)
1239
1240	def OnPress(event): #ugh - this removes a matplotlib error for mouse clicks in log plots
1241	olderr = np.seterr(invalid='ignore')
1242
1243	def OnPick(event):
1244	'''Respond to an item being picked. This usually means that the item
1245	will be dragged with the mouse.
1246	'''
1247	def OnDragMarker(event):
1248	'''Respond to dragging of a plot Marker
1249	'''
1250	Page.canvas.restore_region(savedplot)
1251	G2frame.itemPicked.set_data([event.xdata], [event.ydata])
1252	Page.figure.gca().draw_artist(G2frame.itemPicked)
1253	Page.canvas.blit(Page.figure.gca().bbox)
1254
1255	def OnDragLine(event):
1256	'''Respond to dragging of a plot line
1257	'''
1258	Page.canvas.restore_region(savedplot)
1259	coords = G2frame.itemPicked.get_data()
1260	coords[0][0] = coords[0][1] = event.xdata
1261	coords = G2frame.itemPicked.set_data(coords)
1262	Page.figure.gca().draw_artist(G2frame.itemPicked)
1263	Page.canvas.blit(Page.figure.gca().bbox)
1264
1265	if G2frame.itemPicked is not None: return
1266	PatternId = G2frame.PatternId
1267	try:
1268	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1269	except TypeError:
1270	return
1271	PickId = G2frame.PickId
1272	pick = event.artist
1273	mouse = event.mouseevent
1274	xpos = pick.get_xdata()
1275	ypos = pick.get_ydata()
1276	ind = event.ind
1277	xy = list(zip(np.take(xpos,ind),np.take(ypos,ind))[0])
1278	# convert from plot units
1279	if G2frame.plotStyle['qPlot']: #qplot - convert back to 2-theta
1280	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1281	elif G2frame.plotStyle['dPlot']: #dplot - convert back to 2-theta
1282	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1283	if G2frame.plotStyle['sqrtPlot']:
1284	xy[1] = xy[1]**2
1285	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
1286	if ind.all() != [0] and ObsLine[0].get_label() in str(pick): #picked a data point
1287	data = G2frame.PatternTree.GetItemPyData(G2frame.PickId)
1288	XY = G2mth.setPeakparms(Parms,Parms2,xy[0],xy[1])
1289	data['peaks'].append(XY)
1290	data['sigDict'] = {} #now invalid
1291	G2pdG.UpdatePeakGrid(G2frame,data)
1292	PlotPatterns(G2frame,plotType=plottype)
1293	else: #picked a peak list line
1294	G2frame.itemPicked = pick
1295	elif G2frame.PatternTree.GetItemText(PickId) == 'Limits':
1296	if ind.all() != [0]: #picked a data point
1297	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1298	data = G2frame.PatternTree.GetItemPyData(LimitId)
1299	if G2frame.plotStyle['qPlot']: #qplot - convert back to 2-theta
1300	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1301	elif G2frame.plotStyle['dPlot']: #dplot - convert back to 2-theta
1302	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1303	if G2frame.ifGetExclude:
1304	excl = [0,0]
1305	excl[0] = max(data[1][0],min(xy[0],data[1][1]))
1306	excl[1] = excl[0]+0.1
1307	data.append(excl)
1308	G2frame.ifGetExclude = False
1309	else:
1310	if mouse.button==1:
1311	data[1][0] = min(xy[0],data[1][1])
1312	if mouse.button==3:
1313	data[1][1] = max(xy[0],data[1][0])
1314	G2frame.PatternTree.SetItemPyData(LimitId,data)
1315	G2pdG.UpdateLimitsGrid(G2frame,data,plottype)
1316	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1317	else: #picked a limit line
1318	# prepare to animate move of line
1319	G2frame.itemPicked = pick
1320	pick.set_linestyle(':') # set line as dotted
1321	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1322	Plot = Page.figure.gca()
1323	Page.canvas.draw() # refresh without dotted line & save bitmap
1324	savedplot = Page.canvas.copy_from_bbox(Page.figure.gca().bbox)
1325	G2frame.cid = Page.canvas.mpl_connect('motion_notify_event', OnDragLine)
1326	pick.set_linestyle('--') # back to dashed
1327
1328	elif G2frame.PatternTree.GetItemText(PickId) == 'Models':
1329	if ind.all() != [0]: #picked a data point
1330	LimitId = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
1331	data = G2frame.PatternTree.GetItemPyData(LimitId)
1332	if mouse.button==1:
1333	data[1][0] = min(xy[0],data[1][1])
1334	if mouse.button==3:
1335	data[1][1] = max(xy[0],data[1][0])
1336	G2frame.PatternTree.SetItemPyData(LimitId,data)
1337	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1338	else: #picked a limit line
1339	G2frame.itemPicked = pick
1340	elif (G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or
1341	'PWDR' in G2frame.PatternTree.GetItemText(PickId)
1342	):
1343	G2frame.itemPicked = pick
1344	pick = str(pick)
1345	elif G2frame.PatternTree.GetItemText(PickId) == 'Background':
1346	# selected a fixed background point. Can move it or delete it.
1347	for mode,id in G2frame.dataFrame.wxID_BackPts.iteritems(): # what menu is selected?
1348	if G2frame.dataFrame.BackMenu.FindItemById(id).IsChecked():
1349	break
1350	# mode will be 'Add' or 'Move' or 'Del'
1351	if pick.get_marker() == 'D':
1352	# find the closest point
1353	backDict = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Background'))[1]
1354	d2 = [(x-xy[0])2+(y-xy[1])2 for x,y in backDict['FixedPoints']]
1355	G2frame.fixPtMarker = d2.index(min(d2))
1356	if mode == 'Move':
1357	# animate move of FixedBkg marker
1358	G2frame.itemPicked = pick
1359	pick.set_marker('\|') # change the point appearance
1360	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1361	Plot = Page.figure.gca()
1362	Page.canvas.draw() # refresh with changed point & save bitmap
1363	savedplot = Page.canvas.copy_from_bbox(Page.figure.gca().bbox)
1364	G2frame.cid = Page.canvas.mpl_connect('motion_notify_event', OnDragMarker)
1365	pick.set_marker('D') # put it back
1366	elif mode == 'Del':
1367	del backDict['FixedPoints'][G2frame.fixPtMarker]
1368	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1369	return
1370	def OnRelease(event): # mouse release from item pick or background pt add/move/del
1371	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1372	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1373	if G2frame.cid is not None: # if there is a drag connection, delete it
1374	Page.canvas.mpl_disconnect(G2frame.cid)
1375	G2frame.cid = None
1376	if not G2frame.PickId:
1377	return
1378	PickId = G2frame.PickId # points to item in tree
1379	# GSASIIpath.IPyBreak()
1380	if G2frame.PatternTree.GetItemText(PickId) == 'Background' and event.xdata:
1381	if Page.toolbar._active: # prevent ops. if a toolbar zoom button pressed
1382	return
1383	# Background page, deal with fixed background points
1384	if G2frame.SubBack or G2frame.Weight or G2frame.Contour or not G2frame.SinglePlot:
1385	return
1386	backDict = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Background'))[1]
1387	if 'FixedPoints' not in backDict: backDict['FixedPoints'] = []
1388	try:
1389	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1390	except TypeError:
1391	return
1392	# unit conversions
1393	xy = [event.xdata,event.ydata]
1394	if G2frame.plotStyle['qPlot']: #qplot - convert back to 2-theta
1395	xy[0] = G2lat.Dsp2pos(Parms,2*np.pi/xy[0])
1396	elif G2frame.plotStyle['dPlot']: #dplot - convert back to 2-theta
1397	xy[0] = G2lat.Dsp2pos(Parms,xy[0])
1398	if G2frame.plotStyle['sqrtPlot']:
1399	xy[1] = xy[1]**2
1400	for mode,id in G2frame.dataFrame.wxID_BackPts.iteritems(): # what menu item is selected?
1401	if G2frame.dataFrame.BackMenu.FindItemById(id).IsChecked():
1402	break
1403	if mode == 'Add':
1404	backDict['FixedPoints'].append(xy)
1405	Plot = Page.figure.gca()
1406	Plot.plot(event.xdata,event.ydata,'rD',clip_on=False,picker=3.)
1407	Page.canvas.draw()
1408	return
1409	elif G2frame.itemPicked is not None: # end of drag in move
1410	backDict['FixedPoints'][G2frame.fixPtMarker] = xy
1411	G2frame.itemPicked = None
1412	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1413	return
1414
1415	if G2frame.itemPicked is None: return
1416	if str(DifLine[0]) == str(G2frame.itemPicked):
1417	data = G2frame.PatternTree.GetItemPyData(PickId)
1418	ypos = event.ydata
1419	Pattern[0]['delOffset'] = -ypos/Ymax
1420	G2frame.itemPicked = None
1421	wx.CallAfter(PlotPatterns,G2frame,plotType=plottype)
1422	return
1423	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1424	xpos = event.xdata
1425	if G2frame.PatternTree.GetItemText(PickId) in ['Peak List','Limits'] and xpos:
1426	lines = []
1427	for line in G2frame.Lines:
1428	lines.append(line.get_xdata()[0])
1429	try:
1430	lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
1431	except ValueError:
1432	lineNo = -1
1433	if lineNo in [0,1] or lineNo in exclLines:
1434	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
1435	limits = G2frame.PatternTree.GetItemPyData(LimitId)
1436	id = lineNo/2+1
1437	id2 = lineNo%2
1438	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1439	limits[id][id2] = G2lat.Dsp2pos(Parms,2.*np.pi/xpos)
1440	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1441	limits[id][id2] = G2lat.Dsp2pos(Parms,xpos)
1442	else:
1443	limits[id][id2] = xpos
1444	if id > 1 and limits[id][0] > limits[id][1]:
1445	limits[id].reverse()
1446	limits[1][0] = min(max(limits[0][0],limits[1][0]),limits[1][1])
1447	limits[1][1] = max(min(limits[0][1],limits[1][1]),limits[1][0])
1448	if G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Limits':
1449	G2pdG.UpdateLimitsGrid(G2frame,limits,plottype)
1450	elif lineNo > 1:
1451	PeakId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Peak List')
1452	peaks = G2frame.PatternTree.GetItemPyData(PeakId)
1453	if event.button == 3:
1454	del peaks['peaks'][lineNo-2]
1455	else:
1456	if G2frame.plotStyle['qPlot']:
1457	peaks['peaks'][lineNo-2][0] = G2lat.Dsp2pos(Parms,2.*np.pi/xpos)
1458	elif G2frame.plotStyle['dPlot']:
1459	peaks['peaks'][lineNo-2][0] = G2lat.Dsp2pos(Parms,xpos)
1460	else:
1461	peaks['peaks'][lineNo-2][0] = xpos
1462	peaks['sigDict'] = {} #no longer valid
1463	G2pdG.UpdatePeakGrid(G2frame,peaks)
1464	elif G2frame.PatternTree.GetItemText(PickId) in ['Models',] and xpos:
1465	lines = []
1466	for line in G2frame.Lines:
1467	lines.append(line.get_xdata()[0])
1468	try:
1469	lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
1470	except ValueError:
1471	lineNo = -1
1472	if lineNo in [0,1]:
1473	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Limits')
1474	data = G2frame.PatternTree.GetItemPyData(LimitId)
1475	data[1][lineNo] = xpos
1476	data[1][0] = min(max(data[0][0],data[1][0]),data[1][1])
1477	data[1][1] = max(min(data[0][1],data[1][1]),data[1][0])
1478	elif (G2frame.PatternTree.GetItemText(PickId) == 'Reflection Lists' or \
1479	'PWDR' in G2frame.PatternTree.GetItemText(PickId)) and xpos:
1480	Id = G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists')
1481	# GSASIIpath.IPyBreak()
1482	if Id:
1483	Phases = G2frame.PatternTree.GetItemPyData(Id)
1484	pick = str(G2frame.itemPicked).split('(',1)[1][:-1]
1485	if 'line' not in pick: #avoid data points, etc.
1486	data = G2frame.PatternTree.GetItemPyData(PatternId)
1487	num = Phases.keys().index(pick)
1488	if num:
1489	data[0]['refDelt'] = -(event.ydata-Pattern[0]['refOffset'])/(num*Ymax)
1490	else: #1st row of refl ticks
1491	data[0]['refOffset'] = event.ydata
1492	PlotPatterns(G2frame,plotType=plottype)
1493	G2frame.itemPicked = None
1494
1495	# beginning PlotPatterns execution
1496	try:
1497	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1498	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1499	Plot = Page.figure.gca() #get previous powder plot & get limits
1500	G2frame.xylim = Plot.get_xlim(),Plot.get_ylim()
1501	Page.figure.clf()
1502	Plot = Page.figure.gca() #get a fresh plot after clf()
1503	except ValueError:
1504	if plottype == 'SASD':
1505	G2frame.logPlot = True
1506	G2frame.ErrorBars = True
1507	newPlot = True
1508	G2frame.Cmax = 1.0
1509	Plot = G2frame.G2plotNB.addMpl('Powder Patterns').gca()
1510	plotNum = G2frame.G2plotNB.plotList.index('Powder Patterns')
1511	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1512	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
1513	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
1514	Page.canvas.mpl_connect('pick_event', OnPick)
1515	Page.canvas.mpl_connect('button_release_event', OnRelease)
1516	Page.canvas.mpl_connect('button_press_event',OnPress)
1517	if plottype == 'PWDR': # avoids a very nasty clash with KILL_FOCUS in SASD TextCtrl?
1518	Page.SetFocus()
1519	G2frame.G2plotNB.status.DestroyChildren()
1520	if G2frame.Contour:
1521	Page.Choice = (' key press','d: lower contour max','u: raise contour max','o: reset contour max',
1522	'i: interpolation method','s: color scheme','c: contour off')
1523	else:
1524	if G2frame.logPlot:
1525	if 'PWDR' in plottype:
1526	if G2frame.SinglePlot:
1527	Page.Choice = (' key press','n: log(I) off',
1528	'c: contour on','q: toggle q plot','t: toggle d-spacing plot',
1529	'm: toggle multidata plot','w: toggle divide by sig','+: no selection')
1530	else:
1531	Page.Choice = (' key press','n: log(I) off',
1532	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1533	'c: contour on','q: toggle q plot','t: toggle d-spacing plot',
1534	'm: toggle multidata plot','w: toggle divide by sig','+: no selection')
1535	elif 'SASD' in plottype:
1536	if G2frame.SinglePlot:
1537	Page.Choice = (' key press','b: toggle subtract background file','n: semilog on',
1538	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1539	else:
1540	Page.Choice = (' key press','b: toggle subtract background file','n: semilog on',
1541	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1542	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1543	else:
1544	if 'PWDR' in plottype:
1545	if G2frame.SinglePlot:
1546	Page.Choice = (' key press',
1547	'b: toggle subtract background','n: log(I) on','s: toggle sqrt plot','c: contour on',
1548	'q: toggle q plot','t: toggle d-spacing plot','m: toggle multidata plot',
1549	'w: toggle divide by sig','+: no selection')
1550	else:
1551	Page.Choice = (' key press','l: offset left','r: offset right','d: offset down',
1552	'u: offset up','o: reset offset','b: toggle subtract background','n: log(I) on','c: contour on',
1553	'q: toggle q plot','t: toggle d-spacing plot','m: toggle multidata plot',
1554	'w: toggle divide by sig','+: no selection')
1555	elif 'SASD' in plottype:
1556	if G2frame.SinglePlot:
1557	Page.Choice = (' key press','b: toggle subtract background file','n: loglog on','e: toggle error bars',
1558	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1559	else:
1560	Page.Choice = (' key press','b: toggle subtract background file','n: loglog on','e: toggle error bars',
1561	'd: offset down','l: offset left','r: offset right','u: offset up','o: reset offset',
1562	'q: toggle S(q) plot','m: toggle multidata plot','w: toggle (Io-Ic)/sig plot','+: no selection')
1563	G2frame.cid = None
1564	Page.keyPress = OnPlotKeyPress
1565	PickId = G2frame.PickId
1566	PatternId = G2frame.PatternId
1567	colors=['b','g','r','c','m','k']
1568	Lines = []
1569	exclLines = []
1570	if G2frame.SinglePlot and PatternId:
1571	Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
1572	Pattern.append(G2frame.PatternTree.GetItemText(PatternId))
1573	PlotList = [Pattern,]
1574	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1575	G2frame.PatternId, 'Instrument Parameters'))
1576	Sample = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Sample Parameters'))
1577	ParmList = [Parms,]
1578	SampleList = [Sample,]
1579	Title = Pattern[-1]
1580	else:
1581	Title = os.path.split(G2frame.GSASprojectfile)[1]
1582	PlotList = []
1583	ParmList = []
1584	SampleList = []
1585	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
1586	while item:
1587	if plottype in G2frame.PatternTree.GetItemText(item):
1588	Pattern = G2frame.PatternTree.GetItemPyData(item)
1589	if len(Pattern) < 3: # put name on end if needed
1590	Pattern.append(G2frame.PatternTree.GetItemText(item))
1591	if 'Offset' not in Pattern[0]: #plot offset data
1592	Pattern[0].update({'Offset':[0.0,0.0],'delOffset':0.02,'refOffset':-1.0,'refDelt':0.01,})
1593	PlotList.append(Pattern)
1594	ParmList.append(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1595	item,'Instrument Parameters'))[0])
1596	SampleList.append(G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,
1597	item, 'Sample Parameters')))
1598	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
1599	lenX = 0
1600	Ymax = None
1601	for Pattern in PlotList:
1602	xye = Pattern[1]
1603	if xye[1] is None: continue
1604	if Ymax is None: Ymax = max(xye[1])
1605	Ymax = max(Ymax,max(xye[1]))
1606	if Ymax is None: return # nothing to plot
1607	offsetX = Pattern[0]['Offset'][1]
1608	offsetY = Pattern[0]['Offset'][0]
1609	if G2frame.logPlot:
1610	Title = 'log('+Title+')'
1611	Plot.set_title(Title)
1612	if G2frame.plotStyle['qPlot'] or 'SASD' in plottype and not G2frame.Contour:
1613	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=16)
1614	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype and not G2frame.Contour:
1615	Plot.set_xlabel(r'$d, \AA$',fontsize=16)
1616	else:
1617	if 'C' in ParmList[0]['Type'][0]:
1618	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=16)
1619	else:
1620	if G2frame.Contour:
1621	Plot.set_xlabel(r'Channel no.',fontsize=16)
1622	else:
1623	Plot.set_xlabel(r'$TOF, \mathsf{\mu}$s',fontsize=16)
1624	if G2frame.Weight:
1625	if 'PWDR' in plottype:
1626	Plot.set_ylabel(r'$\mathsf{I/\sigma(I)}$',fontsize=16)
1627	elif 'SASD' in plottype:
1628	Plot.set_ylabel(r'$\mathsf{\Delta(I)/\sigma(I)}$',fontsize=16)
1629	else:
1630	if 'C' in ParmList[0]['Type'][0]:
1631	if 'PWDR' in plottype:
1632	if G2frame.plotStyle['sqrtPlot']:
1633	Plot.set_ylabel(r'$\sqrt{Intensity}$',fontsize=16)
1634	else:
1635	Plot.set_ylabel(r'$Intensity$',fontsize=16)
1636	elif 'SASD' in plottype:
1637	if G2frame.sqPlot:
1638	Plot.set_ylabel(r'$S(Q)=I*Q^{4}$',fontsize=16)
1639	else:
1640	Plot.set_ylabel(r'$Intensity, cm^{-1}$',fontsize=16)
1641	else:
1642	if G2frame.plotStyle['sqrtPlot']:
1643	Plot.set_ylabel(r'$\sqrt{Normalized\ intensity}$',fontsize=16)
1644	else:
1645	Plot.set_ylabel(r'$Normalized\ intensity$',fontsize=16)
1646	if G2frame.Contour:
1647	ContourZ = []
1648	ContourY = []
1649	Nseq = 0
1650	for N,Pattern in enumerate(PlotList):
1651	Parms = ParmList[N]
1652	Sample = SampleList[N]
1653	if 'C' in Parms['Type'][0]:
1654	wave = G2mth.getWave(Parms)
1655	else:
1656	difC = Parms['difC'][1]
1657	ifpicked = False
1658	LimitId = 0
1659	if Pattern[1] is None: continue # skip over uncomputed simulations
1660	xye = ma.array(ma.getdata(Pattern[1]))
1661	Zero = Parms.get('Zero',[0.,0.])[1]
1662	if PickId:
1663	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
1664	LimitId = G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId,'Limits')
1665	limits = G2frame.PatternTree.GetItemPyData(LimitId)
1666	excls = limits[2:]
1667	for excl in excls:
1668	xye[0] = ma.masked_inside(xye[0],excl[0],excl[1])
1669	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1670	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, Pattern[2])
1671	X = 2.*np.pi/G2lat.Pos2dsp(Parms,xye[0])
1672	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1673	Id = G2gd.GetPatternTreeItemId(G2frame,G2frame.root, Pattern[2])
1674	X = G2lat.Pos2dsp(Parms,xye[0])
1675	else:
1676	X = xye[0]
1677	if not lenX:
1678	lenX = len(X)
1679	if 'PWDR' in plottype:
1680	if G2frame.plotStyle['sqrtPlot']:
1681	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1682	Y = np.where(xye[1]>=0.,np.sqrt(xye[1]),-np.sqrt(-xye[1]))
1683	np.seterr(invalid=olderr['invalid'])
1684	else:
1685	Y = xye[1]+offsetYNYmax/100.0
1686	elif 'SASD' in plottype:
1687	B = xye[5]
1688	if G2frame.sqPlot:
1689	Y = xye[1]Sample['Scale'][0](1.05)*(offsetYN)X*4
1690	else:
1691	Y = xye[1]Sample['Scale'][0](1.05)*(offsetYN)
1692	if LimitId and ifpicked:
1693	limits = np.array(G2frame.PatternTree.GetItemPyData(LimitId))
1694	lims = limits[1]
1695	if G2frame.plotStyle['qPlot'] and 'PWDR' in plottype:
1696	lims = 2.*np.pi/G2lat.Pos2dsp(Parms,lims)
1697	elif G2frame.plotStyle['dPlot'] and 'PWDR' in plottype:
1698	lims = G2lat.Pos2dsp(Parms,lims)
1699	Lines.append(Plot.axvline(lims[0],color='g',dashes=(5,5),picker=3.))
1700	Lines.append(Plot.axvline(lims[1],color='r',dashes=(5,5),picker=3.))
1701	for i,item in enumerate(limits[2:]):
1702	Lines.append(Plot.axvline(item[0],color='m',dashes=(5,5),picker=3.))
1703	Lines.append(Plot.axvline(item[1],color='m',dashes=(5,5),picker=3.))
1704	exclLines += [2i+2,2i+3]
1705	if G2frame.Contour:
1706	if lenX == len(X):
1707	ContourY.append(N)
1708	ContourZ.append(Y)
1709	if 'C' in ParmList[0]['Type'][0]:
1710	ContourX = X
1711	else: #'T'OF
1712	ContourX = range(lenX)
1713	Nseq += 1
1714	Plot.set_ylabel('Data sequence',fontsize=12)
1715	else:
1716	if 'SASD' in plottype and G2frame.logPlot:
1717	X = (1.01)(offsetXN)
1718	else:
1719	X += offsetX.005N
1720	Xum = ma.getdata(X)
1721	DifLine = ['']
1722	if ifpicked:
1723	if G2frame.plotStyle['sqrtPlot']:
1724	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1725	Z = np.where(xye[3]>=0.,np.sqrt(xye[3]),-np.sqrt(-xye[3]))
1726	np.seterr(invalid=olderr['invalid'])
1727	else:
1728	Z = xye[3]+offsetYNYmax/100.0
1729	if 'PWDR' in plottype:
1730	if G2frame.plotStyle['sqrtPlot']:
1731	olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
1732	W = np.where(xye[4]>=0.,np.sqrt(xye[4]),-np.sqrt(-xye[4]))
1733	np.seterr(invalid=olderr['invalid'])
1734	D = np.where(xye[5],(Y-Z),0.)-Ymax*Pattern[0]['delOffset']
1735	else:
1736	W = xye[4]+offsetYNYmax/100.0
1737	D = xye[5]-Ymax*Pattern[0]['delOffset'] #powder background
1738	elif 'SASD' in plottype:
1739	if G2frame.sqPlot:
1740	W = xye[4]X*4
1741	Z = xye[3]X*4
1742	B = BX*4
1743	else:
1744	W = xye[4]
1745	if G2frame.SubBack:
1746	YB = Y-B
1747	ZB = Z
1748	else:
1749	YB = Y
1750	ZB = Z+B
1751	Plot.set_yscale("log",nonposy='mask')
1752	if np.any(W>0.):
1753	Plot.set_ylim(bottom=np.min(np.trim_zeros(W))/2.,top=np.max(Y)*2.)
1754	else:
1755	Plot.set_ylim(bottom=np.min(np.trim_zeros(YB))/2.,top=np.max(Y)*2.)
1756	if G2frame.logPlot:
1757	if 'PWDR' in plottype:
1758	Plot.set_yscale("log",nonposy='mask')
1759	Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
1760	Plot.plot(X,Z,colors[(N+1)%6],picker=False)
1761	Plot.plot(X,W,colors[(N+2)%6],picker=False) #background
1762	elif 'SASD' in plottype:
1763	Plot.set_xscale("log",nonposx='mask')
1764	Ibeg = np.searchsorted(X,limits[1][0])
1765	Ifin = np.searchsorted(X,limits[1][1])
1766	if G2frame.Weight:
1767	Plot.set_yscale("linear")
1768	DS = (YB-ZB)*np.sqrt(xye[2])
1769	Plot.plot(X[Ibeg:Ifin],DS[Ibeg:Ifin],colors[(N+3)%6],picker=False)
1770	Plot.axhline(0.,color=wx.BLACK)
1771	Plot.set_ylim(bottom=np.min(DS[Ibeg:Ifin])1.2,top=np.max(DS[Ibeg:Ifin])1.2)
1772	else:
1773	Plot.set_yscale("log",nonposy='mask')
1774	if G2frame.ErrorBars:
1775	if G2frame.sqPlot:
1776	Plot.errorbar(X,YB,yerr=X*4Sample['Scale'][0]np.sqrt(1./(Pattern[0]['wtFactor']xye[2])),
1777	ecolor=colors[N%6],picker=3.,clip_on=False)
1778	else:
1779	Plot.errorbar(X,YB,yerr=Sample['Scale'][0]np.sqrt(1./(Pattern[0]['wtFactor']xye[2])),
1780	ecolor=colors[N%6],picker=3.,clip_on=False)
1781	else:
1782	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1783	Plot.plot(X,W,colors[(N+2)%6],picker=False) #const. background
1784	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1785	elif G2frame.Weight and 'PWDR' in plottype:
1786	DY = xye[1]*np.sqrt(xye[2])
1787	Ymax = max(DY)
1788	DZ = xye[3]*np.sqrt(xye[2])
1789	DS = xye[5]np.sqrt(xye[2])-YmaxPattern[0]['delOffset']
1790	ObsLine = Plot.plot(X,DY,colors[N%6]+'+',picker=3.,clip_on=False) #Io/sig(Io)
1791	Plot.plot(X,DZ,colors[(N+1)%6],picker=False) #Ic/sig(Io)
1792	DifLine = Plot.plot(X,DS,colors[(N+3)%6],picker=1.) #(Io-Ic)/sig(Io)
1793	Plot.axhline(0.,color=wx.BLACK)
1794	else:
1795	if G2frame.SubBack:
1796	if 'PWDR' in plottype:
1797	Plot.plot(Xum,Y-W,colors[N%6]+'+',picker=False,clip_on=False) #Io-Ib
1798	Plot.plot(X,Z-W,colors[(N+1)%6],picker=False) #Ic-Ib
1799	else:
1800	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1801	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1802	else:
1803	if 'PWDR' in plottype:
1804	ObsLine = Plot.plot(Xum,Y,colors[N%6]+'+',picker=3.,clip_on=False) #Io
1805	Plot.plot(X,Z,colors[(N+1)%6],picker=False) #Ic
1806	else:
1807	Plot.plot(X,YB,colors[N%6]+'+',picker=3.,clip_on=False)
1808	Plot.plot(X,ZB,colors[(N+1)%6],picker=False)
1809	if 'PWDR' in plottype:
1810	Plot.plot(X,W,colors[(N+2)%6],picker=False) #Ib
1811	DifLine = Plot.plot(X,D,colors[(N+3)%6],picker=1.) #Io-Ic
1812	Plot.axhline(0.,color=wx.BLACK)
1813	Page.canvas.SetToolTipString('')
1814	if PickId:
1815	if G2frame.PatternTree.GetItemText(PickId) == 'Peak List':
1816	tip = 'On data point: Pick peak - L or R MB. On line: L-move, R-delete'
1817	Page.canvas.SetToolTipString(tip)
1818	data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))
1819	for item in data['peaks']:
1820	if G2frame.plotStyle['qPlot']:
1821	Lines.append(Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,item[0]),color=colors[N%6],picker=2.))
1822	elif G2frame.plotStyle['dPlot']:
1823	Lines.append(Plot.axvline(G2lat.Pos2dsp(Parms,item[0]),color=colors[N%6],picker=2.))
1824	else:
1825	Lines.append(Plot.axvline(item[0],color=colors[N%6],picker=2.))
1826	if G2frame.PatternTree.GetItemText(PickId) == 'Limits':
1827	tip = 'On data point: Lower limit - L MB; Upper limit - R MB. On limit: MB down to move'
1828	Page.canvas.SetToolTipString(tip)
1829	data = G2frame.LimitsTable.GetData()
1830
1831	else: #not picked
1832	if G2frame.logPlot:
1833	if 'PWDR' in plottype:
1834	Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='mask')
1835	elif 'SASD' in plottype:
1836	Plot.semilogy(X,Y,colors[N%6],picker=False,nonposy='mask')
1837	else:
1838	if 'PWDR' in plottype:
1839	Plot.plot(X,Y,colors[N%6],picker=False)
1840	elif 'SASD' in plottype:
1841	Plot.loglog(X,Y,colors[N%6],picker=False,nonposy='mask')
1842	Plot.set_ylim(bottom=np.min(np.trim_zeros(Y))/2.,top=np.max(Y)*2.)
1843
1844	if G2frame.logPlot and 'PWDR' in plottype:
1845	Plot.set_ylim(bottom=np.min(np.trim_zeros(Y))/2.,top=np.max(Y)*2.)
1846	if PickId and not G2frame.Contour:
1847	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
1848	if G2frame.PatternTree.GetItemText(PickId) in ['Index Peak List','Unit Cells List']:
1849	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))
1850	if not len(peaks): return # are there any peaks?
1851	for peak in peaks[0]:
1852	if peak[2]:
1853	if G2frame.plotStyle['qPlot']:
1854	Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,peak[0]),color='b')
1855	if G2frame.plotStyle['dPlot']:
1856	Plot.axvline(G2lat.Pos2dsp(Parms,peak[0]),color='b')
1857	else:
1858	Plot.axvline(peak[0],color='b')
1859	for hkl in G2frame.HKL:
1860	clr = 'r'
1861	if len(hkl) > 6 and hkl[3]:
1862	clr = 'g'
1863	if G2frame.plotStyle['qPlot']:
1864	Plot.axvline(2.*np.pi/G2lat.Pos2dsp(Parms,hkl[-2]),color=clr,dashes=(5,5))
1865	if G2frame.plotStyle['dPlot']:
1866	Plot.axvline(G2lat.Pos2dsp(Parms,hkl[-2]),color=clr,dashes=(5,5))
1867	else:
1868	Plot.axvline(hkl[-2],color=clr,dashes=(5,5))
1869	elif G2frame.PatternTree.GetItemText(PickId) in ['Reflection Lists'] or \
1870	'PWDR' in G2frame.PatternTree.GetItemText(PickId):
1871	refColors=['b','r','c','g','m','k']
1872	Phases = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId,'Reflection Lists'))
1873	for pId,phase in enumerate(Phases):
1874	if 'list' in str(type(Phases[phase])):
1875	continue
1876	peaks = Phases[phase].get('RefList',[])
1877	if not len(peaks):
1878	continue
1879	if Phases[phase].get('Super',False):
1880	peak = np.array([[peak[5],peak[6]] for peak in peaks])
1881	else:
1882	peak = np.array([[peak[4],peak[5]] for peak in peaks])
1883	pos = Pattern[0]['refOffset']-pIdYmaxPattern[0]['refDelt']*np.ones_like(peak)
1884	if G2frame.plotStyle['qPlot']:
1885	Plot.plot(2*np.pi/peak.T[0],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1886	elif G2frame.plotStyle['dPlot']:
1887	Plot.plot(peak.T[0],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1888	else:
1889	Plot.plot(peak.T[1],pos,refColors[pId%6]+'\|',mew=1,ms=8,picker=3.,label=phase)
1890	if len(Phases):
1891	handles,legends = Plot.get_legend_handles_labels() #got double entries in the legends for some reason
1892	if handles:
1893	Plot.legend(handles[::2],legends[::2],title='Phases',loc='best') #skip every other one
1894
1895	if G2frame.Contour:
1896	acolor = mpl.cm.get_cmap(G2frame.ContourColor)
1897	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*G2frame.Cmax,interpolation=G2frame.Interpolate,
1898	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
1899	Page.figure.colorbar(Img)
1900	else:
1901	G2frame.Lines = Lines
1902	if PickId and G2frame.PatternTree.GetItemText(PickId) == 'Background':
1903	# plot fixed background points
1904	backDict = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Background'))[1]
1905	try:
1906	Parms,Parms2 = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,G2frame.PatternId, 'Instrument Parameters'))
1907	except TypeError:
1908	Parms = None
1909	for x,y in backDict.get('FixedPoints',[]):
1910	# "normal" intensity modes only!
1911	if G2frame.SubBack or G2frame.Weight or G2frame.Contour or not G2frame.SinglePlot:
1912	break
1913	if y < 0 and (G2frame.plotStyle['sqrtPlot'] or G2frame.logPlot):
1914	y = Page.figure.gca().get_ylim()[0] # put out of range point at bottom of plot
1915	elif G2frame.plotStyle['sqrtPlot']:
1916	y = math.sqrt(y)
1917	if G2frame.plotStyle['qPlot']: #Q - convert from 2-theta
1918	if Parms:
1919	x = 2*np.pi/G2lat.Pos2dsp(Parms,x)
1920	else:
1921	break
1922	elif G2frame.plotStyle['dPlot']: #d - convert from 2-theta
1923	if Parms:
1924	x = G2lat.Dsp2pos(Parms,x)
1925	else:
1926	break
1927	Plot.plot(x,y,'rD',clip_on=False,picker=3.)
1928	if not newPlot:
1929	# this restores previous plot limits (but I'm not sure why there are two .push_current calls)
1930	Page.toolbar.push_current()
1931	if G2frame.Contour: # for contour plots expand y-axis to include all histograms
1932	G2frame.xylim = (G2frame.xylim[0], (0.,len(PlotList)-1.))
1933	Plot.set_xlim(G2frame.xylim[0])
1934	Plot.set_ylim(G2frame.xylim[1])
1935	# xylim = []
1936	Page.toolbar.push_current()
1937	Page.toolbar.draw()
1938	else:
1939	G2frame.xylim = Plot.get_xlim(),Plot.get_ylim()
1940	Page.canvas.draw()
1941	olderr = np.seterr(invalid='ignore') #ugh - this removes a matplotlib error for mouse clicks in log plots
1942	# and sqrt(-ve) in np.where usage
1943	# G2frame.Pwdr = True
1944
1945	################################################################################
1946	##### PlotDeltSig
1947	################################################################################
1948
1949	def PlotDeltSig(G2frame,kind):
1950	'needs a doc string'
1951	try:
1952	plotNum = G2frame.G2plotNB.plotList.index('Error analysis')
1953	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1954	Page.figure.clf()
1955	Plot = Page.figure.gca() #get a fresh plot after clf()
1956	except ValueError:
1957	newPlot = True
1958	G2frame.Cmax = 1.0
1959	Plot = G2frame.G2plotNB.addMpl('Error analysis').gca()
1960	plotNum = G2frame.G2plotNB.plotList.index('Error analysis')
1961	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
1962	Page.Choice = None
1963	PatternId = G2frame.PatternId
1964	Pattern = G2frame.PatternTree.GetItemPyData(PatternId)
1965	Pattern.append(G2frame.PatternTree.GetItemText(PatternId))
1966	wtFactor = Pattern[0]['wtFactor']
1967	if kind == 'PWDR':
1968	limits = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits'))[1]
1969	xye = np.array(Pattern[1])
1970	xmin = np.searchsorted(xye[0],limits[0])
1971	xmax = np.searchsorted(xye[0],limits[1])
1972	DS = xye[5][xmin:xmax]np.sqrt(wtFactorxye[2][xmin:xmax])
1973	elif kind == 'HKLF':
1974	refl = Pattern[1]['RefList']
1975	im = 0
1976	if Pattern[1]['Super']:
1977	im = 1
1978	DS = []
1979	for ref in refl:
1980	if ref[6+im] > 0.:
1981	DS.append((ref[5+im]-ref[7+im])/ref[6+im])
1982	Page.SetFocus()
1983	G2frame.G2plotNB.status.DestroyChildren()
1984	DS.sort()
1985	EDS = np.zeros_like(DS)
1986	DX = np.linspace(0.,1.,num=len(DS),endpoint=True)
1987	oldErr = np.seterr(invalid='ignore') #avoid problem at DX==0
1988	T = np.sqrt(np.log(1.0/DX**2))
1989	top = 2.515517+0.802853T+0.010328T**2
1990	bot = 1.0+1.432788T+0.189269T*2+0.001308T**3
1991	EDS = np.where(DX>0,-(T-top/bot),(T-top/bot))
1992	low1 = np.searchsorted(EDS,-1.)
1993	hi1 = np.searchsorted(EDS,1.)
1994	slp,intcp = np.polyfit(EDS[low1:hi1],DS[low1:hi1],deg=1)
1995	frac = 100.*(hi1-low1)/len(DS)
1996	G2frame.G2plotNB.status.SetStatusText( \
1997	'Over range -1. to 1. :'+' slope = %.3f, intercept = %.3f for %.2f%% of the fitted data'%(slp,intcp,frac),1)
1998	Plot.set_title('Normal probability for '+Pattern[-1])
1999	Plot.set_xlabel(r'expected $\mathsf{\Delta/\sigma}$',fontsize=14)
2000	Plot.set_ylabel(r'observed $\mathsf{\Delta/\sigma}$',fontsize=14)
2001	Plot.plot(EDS,DS,'r+',label='result')
2002	Plot.plot([-2,2],[-2,2],'k',dashes=(5,5),label='ideal')
2003	Plot.legend(loc='upper left')
2004	np.seterr(invalid='warn')
2005	Page.canvas.draw()
2006
2007	################################################################################
2008	##### PlotISFG
2009	################################################################################
2010
2011	def PlotISFG(G2frame,newPlot=False,type=''):
2012	''' Plotting package for PDF analysis; displays I(q), S(q), F(q) and G(r) as single
2013	or multiple plots with waterfall and contour plots as options
2014	'''
2015	if not type:
2016	type = G2frame.G2plotNB.plotList[G2frame.G2plotNB.nb.GetSelection()]
2017	if type not in ['I(Q)','S(Q)','F(Q)','G(R)']:
2018	return
2019	superMinusOne = unichr(0xaf)+unichr(0xb9)
2020
2021	def OnPlotKeyPress(event):
2022	newPlot = False
2023	if event.key == 'u':
2024	if G2frame.Contour:
2025	G2frame.Cmax = min(1.0,G2frame.Cmax*1.2)
2026	elif Pattern[0]['Offset'][0] < 100.:
2027	Pattern[0]['Offset'][0] += 1.
2028	elif event.key == 'd':
2029	if G2frame.Contour:
2030	G2frame.Cmax = max(0.0,G2frame.Cmax*0.8)
2031	elif Pattern[0]['Offset'][0] > 0.:
2032	Pattern[0]['Offset'][0] -= 1.
2033	elif event.key == 'l':
2034	Pattern[0]['Offset'][1] -= 1.
2035	elif event.key == 'r':
2036	Pattern[0]['Offset'][1] += 1.
2037	elif event.key == 'o':
2038	Pattern[0]['Offset'] = [0,0]
2039	elif event.key == 'c':
2040	newPlot = True
2041	G2frame.Contour = not G2frame.Contour
2042	if not G2frame.Contour:
2043	G2frame.SinglePlot = False
2044	Pattern[0]['Offset'] = [0.,0.]
2045	elif event.key == 's':
2046	if G2frame.Contour:
2047	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
2048	choice.sort()
2049	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
2050	if dlg.ShowModal() == wx.ID_OK:
2051	sel = dlg.GetSelection()
2052	G2frame.ContourColor = choice[sel]
2053	else:
2054	G2frame.ContourColor = 'Paired'
2055	dlg.Destroy()
2056	else:
2057	G2frame.SinglePlot = not G2frame.SinglePlot
2058	elif event.key == 'i': #for smoothing contour plot
2059	choice = ['nearest','bilinear','bicubic','spline16','spline36','hanning',
2060	'hamming','hermite','kaiser','quadric','catrom','gaussian','bessel',
2061	'mitchell','sinc','lanczos']
2062	dlg = wx.SingleChoiceDialog(G2frame,'Select','Interpolation',choice)
2063	if dlg.ShowModal() == wx.ID_OK:
2064	sel = dlg.GetSelection()
2065	G2frame.Interpolate = choice[sel]
2066	else:
2067	G2frame.Interpolate = 'nearest'
2068	dlg.Destroy()
2069	elif event.key == 't' and not G2frame.Contour:
2070	G2frame.Legend = not G2frame.Legend
2071	PlotISFG(G2frame,newPlot=newPlot,type=type)
2072
2073	def OnKeyBox(event):
2074	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index(type):
2075	event.key = cb.GetValue()[0]
2076	cb.SetValue(' key press')
2077	wx.CallAfter(OnPlotKeyPress,event)
2078	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
2079
2080	def OnMotion(event):
2081	xpos = event.xdata
2082	if xpos: #avoid out of frame mouse position
2083	ypos = event.ydata
2084	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2085	try:
2086	if G2frame.Contour:
2087	G2frame.G2plotNB.status.SetStatusText('R =%.3fA pattern ID =%5d'%(xpos,int(ypos)),1)
2088	else:
2089	G2frame.G2plotNB.status.SetStatusText('R =%.3fA %s =%.2f'%(xpos,type,ypos),1)
2090	except TypeError:
2091	G2frame.G2plotNB.status.SetStatusText('Select '+type+' pattern first',1)
2092
2093	xylim = []
2094	try:
2095	plotNum = G2frame.G2plotNB.plotList.index(type)
2096	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2097	if not newPlot:
2098	Plot = Page.figure.gca() #get previous plot & get limits
2099	xylim = Plot.get_xlim(),Plot.get_ylim()
2100	Page.figure.clf()
2101	Plot = Page.figure.gca()
2102	except ValueError:
2103	newPlot = True
2104	G2frame.Cmax = 1.0
2105	Plot = G2frame.G2plotNB.addMpl(type).gca()
2106	plotNum = G2frame.G2plotNB.plotList.index(type)
2107	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2108	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
2109	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2110
2111	Page.SetFocus()
2112	G2frame.G2plotNB.status.DestroyChildren()
2113	if G2frame.Contour:
2114	Page.Choice = (' key press','d: lower contour max','u: raise contour max',
2115	'i: interpolation method','s: color scheme','c: contour off')
2116	else:
2117	Page.Choice = (' key press','l: offset left','r: offset right','d: offset down','u: offset up',
2118	'o: reset offset','t: toggle legend','c: contour on','s: toggle single plot')
2119	Page.keyPress = OnPlotKeyPress
2120	PatternId = G2frame.PatternId
2121	PickId = G2frame.PickId
2122	Plot.set_title(type)
2123	if type == 'G(R)':
2124	Plot.set_xlabel(r'$R,\AA$',fontsize=14)
2125	else:
2126	Plot.set_xlabel(r'$Q,\AA$'+superMinusOne,fontsize=14)
2127	Plot.set_ylabel(r''+type,fontsize=14)
2128	colors=['b','g','r','c','m','k']
2129	name = G2frame.PatternTree.GetItemText(PatternId)[4:]
2130	Pattern = []
2131	if G2frame.SinglePlot:
2132	name = G2frame.PatternTree.GetItemText(PatternId)
2133	name = type+name[4:]
2134	Id = G2gd.GetPatternTreeItemId(G2frame,PatternId,name)
2135	Pattern = G2frame.PatternTree.GetItemPyData(Id)
2136	if Pattern:
2137	Pattern.append(name)
2138	PlotList = [Pattern,]
2139	else:
2140	PlotList = []
2141	item, cookie = G2frame.PatternTree.GetFirstChild(G2frame.root)
2142	while item:
2143	if 'PDF' in G2frame.PatternTree.GetItemText(item):
2144	name = type+G2frame.PatternTree.GetItemText(item)[4:]
2145	Id = G2gd.GetPatternTreeItemId(G2frame,item,name)
2146	Pattern = G2frame.PatternTree.GetItemPyData(Id)
2147	if Pattern:
2148	Pattern.append(name)
2149	PlotList.append(Pattern)
2150	item, cookie = G2frame.PatternTree.GetNextChild(G2frame.root, cookie)
2151	PDFdata = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'PDF Controls'))
2152	numbDen = G2pwd.GetNumDensity(PDFdata['ElList'],PDFdata['Form Vol'])
2153	Xb = [0.,10.]
2154	Yb = [0.,-40.np.pinumbDen]
2155	Ymax = 0.01
2156	lenX = 0
2157	for Pattern in PlotList:
2158	try:
2159	xye = Pattern[1]
2160	except IndexError:
2161	return
2162	Ymax = max(Ymax,max(xye[1]))
2163	offset = Pattern[0]['Offset'][0]*Ymax/100.0
2164	if G2frame.Contour:
2165	ContourZ = []
2166	ContourY = []
2167	Nseq = 0
2168	for N,Pattern in enumerate(PlotList):
2169	xye = Pattern[1]
2170	if PickId:
2171	ifpicked = Pattern[2] == G2frame.PatternTree.GetItemText(PatternId)
2172	X = xye[0]
2173	if not lenX:
2174	lenX = len(X)
2175	Y = xye[1]+offset*N
2176	if G2frame.Contour:
2177	if lenX == len(X):
2178	ContourY.append(N)
2179	ContourZ.append(Y)
2180	ContourX = X
2181	Nseq += 1
2182	Plot.set_ylabel('Data sequence',fontsize=12)
2183	else:
2184	X = xye[0]+Pattern[0]['Offset'][1].005N
2185	if ifpicked:
2186	Plot.plot(X,Y,colors[N%6]+'+',picker=3.,clip_on=False)
2187	Page.canvas.SetToolTipString('')
2188	else:
2189	if G2frame.Legend:
2190	Plot.plot(X,Y,colors[N%6],picker=False,label='Azm:'+Pattern[2].split('=')[1])
2191	else:
2192	Plot.plot(X,Y,colors[N%6],picker=False)
2193	if type == 'G(R)':
2194	Plot.plot(Xb,Yb,color='k',dashes=(5,5))
2195	elif type == 'F(Q)':
2196	Plot.axhline(0.,color=wx.BLACK)
2197	elif type == 'S(Q)':
2198	Plot.axhline(1.,color=wx.BLACK)
2199	if G2frame.Contour:
2200	acolor = mpl.cm.get_cmap(G2frame.ContourColor)
2201	Img = Plot.imshow(ContourZ,cmap=acolor,vmin=0,vmax=Ymax*G2frame.Cmax,interpolation=G2frame.Interpolate,
2202	extent=[ContourX[0],ContourX[-1],ContourY[0],ContourY[-1]],aspect='auto',origin='lower')
2203	Page.figure.colorbar(Img)
2204	elif G2frame.Legend:
2205	Plot.legend(loc='best')
2206	if not newPlot:
2207	Page.toolbar.push_current()
2208	Plot.set_xlim(xylim[0])
2209	Plot.set_ylim(xylim[1])
2210	xylim = []
2211	Page.toolbar.push_current()
2212	Page.toolbar.draw()
2213	else:
2214	Page.canvas.draw()
2215
2216	################################################################################
2217	##### PlotCalib
2218	################################################################################
2219
2220	def PlotCalib(G2frame,Inst,XY,Sigs,newPlot=False):
2221	'''plot of CW or TOF peak calibration
2222	'''
2223	def OnMotion(event):
2224	xpos = event.xdata
2225	if xpos: #avoid out of frame mouse position
2226	ypos = event.ydata
2227	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2228	try:
2229	G2frame.G2plotNB.status.SetStatusText('X =%9.3f %s =%9.3g'%(xpos,Title,ypos),1)
2230	except TypeError:
2231	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
2232	found = []
2233	wid = 1
2234	view = Page.toolbar._views.forward()
2235	if view:
2236	view = view[0][:2]
2237	wid = view[1]-view[0]
2238	found = XY[np.where(np.fabs(XY.T[0]-xpos) < 0.005*wid)]
2239	if len(found):
2240	pos = found[0][1]
2241	if 'C' in Inst['Type'][0]:
2242	Page.canvas.SetToolTipString('position=%.4f'%(pos))
2243	else:
2244	Page.canvas.SetToolTipString('position=%.2f'%(pos))
2245	else:
2246	Page.canvas.SetToolTipString('')
2247
2248	Title = 'Position calibration'
2249	try:
2250	plotNum = G2frame.G2plotNB.plotList.index(Title)
2251	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2252	if not newPlot:
2253	Plot = Page.figure.gca()
2254	xylim = Plot.get_xlim(),Plot.get_ylim()
2255	Page.figure.clf()
2256	Plot = Page.figure.gca()
2257	except ValueError:
2258	newPlot = True
2259	Plot = G2frame.G2plotNB.addMpl(Title).gca()
2260	plotNum = G2frame.G2plotNB.plotList.index(Title)
2261	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2262	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2263
2264	Page.Choice = None
2265	Page.SetFocus()
2266	G2frame.G2plotNB.status.DestroyChildren()
2267	Plot.set_title(Title)
2268	Plot.set_xlabel(r'd-spacing',fontsize=14)
2269	if 'C' in Inst['Type'][0]:
2270	Plot.set_ylabel(r'$\mathsf{\Delta(2\theta)}$',fontsize=14)
2271	else:
2272	Plot.set_ylabel(r'$\mathsf{\Delta}T/T$',fontsize=14)
2273	for ixy,xyw in enumerate(XY):
2274	if len(xyw) > 2:
2275	X,Y,W = xyw
2276	else:
2277	X,Y = xyw
2278	W = 0.
2279	Yc = G2lat.Dsp2pos(Inst,X)
2280	if 'C' in Inst['Type'][0]:
2281	Y = Y-Yc
2282	E = Sigs[ixy]
2283	bin = W/2.
2284	else:
2285	Y = (Y-Yc)/Yc
2286	E = Sigs[ixy]/Yc
2287	bin = W/(2.*Yc)
2288	if E:
2289	Plot.errorbar(X,Y,ecolor='k',yerr=E)
2290	if ixy:
2291	Plot.plot(X,Y,'kx',picker=3)
2292	else:
2293	Plot.plot(X,Y,'kx',label='peak')
2294	if W:
2295	if ixy:
2296	Plot.plot(X,bin,'b+')
2297	else:
2298	Plot.plot(X,bin,'b+',label='bin width')
2299	Plot.plot(X,-bin,'b+')
2300	Plot.axhline(0.,color='r',linestyle='--')
2301	Plot.legend(loc='best')
2302	if not newPlot:
2303	Page.toolbar.push_current()
2304	Plot.set_xlim(xylim[0])
2305	Plot.set_ylim(xylim[1])
2306	# xylim = []
2307	Page.toolbar.push_current()
2308	Page.toolbar.draw()
2309	else:
2310	Page.canvas.draw()
2311
2312	################################################################################
2313	##### PlotXY
2314	################################################################################
2315
2316	def PlotXY(G2frame,XY,XY2=None,labelX=None,labelY=None,newPlot=False,Title=''):
2317	'''simple plot of xy data, used for diagnostic purposes
2318	'''
2319	def OnMotion(event):
2320	xpos = event.xdata
2321	if xpos: #avoid out of frame mouse position
2322	ypos = event.ydata
2323	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2324	try:
2325	G2frame.G2plotNB.status.SetStatusText('X =%9.3f %s =%9.3f'%(xpos,Title,ypos),1)
2326	except TypeError:
2327	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
2328
2329	try:
2330	plotNum = G2frame.G2plotNB.plotList.index(Title)
2331	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2332	if not newPlot:
2333	Plot = Page.figure.gca()
2334	xylim = Plot.get_xlim(),Plot.get_ylim()
2335	Page.figure.clf()
2336	Plot = Page.figure.gca()
2337	except ValueError:
2338	newPlot = True
2339	Plot = G2frame.G2plotNB.addMpl(Title).gca()
2340	plotNum = G2frame.G2plotNB.plotList.index(Title)
2341	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2342	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2343
2344	Page.Choice = None
2345	Page.SetFocus()
2346	G2frame.G2plotNB.status.DestroyChildren()
2347	Plot.set_title(Title)
2348	if labelX:
2349	Plot.set_xlabel(r''+labelX,fontsize=14)
2350	else:
2351	Plot.set_xlabel(r'X',fontsize=14)
2352	if labelY:
2353	Plot.set_ylabel(r''+labelY,fontsize=14)
2354	else:
2355	Plot.set_ylabel(r'Y',fontsize=14)
2356	colors=['b','g','r','c','m','k']
2357	for ixy,xy in enumerate(XY):
2358	X,Y = xy
2359	Plot.plot(X,Y,colors[ixy%6]+'+',picker=False)
2360	if len(XY2):
2361	for ixy,xy in enumerate(XY2):
2362	X,Y = xy
2363	Plot.plot(X,Y,colors[ixy%6],picker=False)
2364	if not newPlot:
2365	Page.toolbar.push_current()
2366	Plot.set_xlim(xylim[0])
2367	Plot.set_ylim(xylim[1])
2368	xylim = []
2369	Page.toolbar.push_current()
2370	Page.toolbar.draw()
2371	else:
2372	Page.canvas.draw()
2373
2374	################################################################################
2375	##### PlotStrain
2376	################################################################################
2377
2378	def PlotStrain(G2frame,data,newPlot=False):
2379	'''plot of strain data, used for diagnostic purposes
2380	'''
2381	def OnMotion(event):
2382	xpos = event.xdata
2383	if xpos: #avoid out of frame mouse position
2384	ypos = event.ydata
2385	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2386	try:
2387	G2frame.G2plotNB.status.SetStatusText('d-spacing =%9.5f Azimuth =%9.3f'%(ypos,xpos),1)
2388	except TypeError:
2389	G2frame.G2plotNB.status.SetStatusText('Select Strain pattern first',1)
2390
2391	try:
2392	plotNum = G2frame.G2plotNB.plotList.index('Strain')
2393	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2394	if not newPlot:
2395	Plot = Page.figure.gca()
2396	xylim = Plot.get_xlim(),Plot.get_ylim()
2397	Page.figure.clf()
2398	Plot = Page.figure.gca()
2399	except ValueError:
2400	newPlot = True
2401	Plot = G2frame.G2plotNB.addMpl('Strain').gca()
2402	plotNum = G2frame.G2plotNB.plotList.index('Strain')
2403	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2404	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2405
2406	Page.Choice = None
2407	Page.SetFocus()
2408	G2frame.G2plotNB.status.DestroyChildren()
2409	Plot.set_title('Strain')
2410	Plot.set_ylabel(r'd-spacing',fontsize=14)
2411	Plot.set_xlabel(r'Azimuth',fontsize=14)
2412	colors=['b','g','r','c','m','k']
2413	for N,item in enumerate(data['d-zero']):
2414	Y,X = np.array(item['ImtaObs']) #plot azimuth as X & d-spacing as Y
2415	Plot.plot(X,Y,colors[N%6]+'+',picker=False)
2416	Y,X = np.array(item['ImtaCalc'])
2417	Plot.plot(X,Y,colors[N%6],picker=False)
2418	if not newPlot:
2419	Page.toolbar.push_current()
2420	Plot.set_xlim(xylim[0])
2421	Plot.set_ylim(xylim[1])
2422	xylim = []
2423	Page.toolbar.push_current()
2424	Page.toolbar.draw()
2425	else:
2426	Page.canvas.draw()
2427
2428	################################################################################
2429	##### PlotSASDSizeDist
2430	################################################################################
2431
2432	def PlotSASDSizeDist(G2frame):
2433
2434	def OnPageChanged(event):
2435	PlotText = G2frame.G2plotNB.nb.GetPageText(G2frame.G2plotNB.nb.GetSelection())
2436	if 'Powder' in PlotText:
2437	PlotPatterns(G2frame,plotType='SASD',newPlot=True)
2438	elif 'Size' in PlotText:
2439	PlotSASDSizeDist(G2frame)
2440
2441	def OnMotion(event):
2442	xpos = event.xdata
2443	if xpos: #avoid out of frame mouse position
2444	ypos = event.ydata
2445	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2446	try:
2447	G2frame.G2plotNB.status.SetStatusText('diameter =%9.3f f(D) =%9.3g'%(xpos,ypos),1)
2448	except TypeError:
2449	G2frame.G2plotNB.status.SetStatusText('Select Strain pattern first',1)
2450
2451	try:
2452	plotNum = G2frame.G2plotNB.plotList.index('Size Distribution')
2453	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2454	Page.figure.clf()
2455	Plot = Page.figure.gca() #get a fresh plot after clf()
2456	except ValueError:
2457	newPlot = True
2458	Plot = G2frame.G2plotNB.addMpl('Size Distribution').gca()
2459	G2frame.G2plotNB.Bind(wx.aui.EVT_AUINOTEBOOK_PAGE_CHANGED,OnPageChanged)
2460	plotNum = G2frame.G2plotNB.plotList.index('Size Distribution')
2461	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2462	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2463	Page.Choice = None
2464	Page.SetFocus()
2465	PatternId = G2frame.PatternId
2466	data = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Models'))
2467	Bins,Dbins,BinMag = data['Size']['Distribution']
2468	Plot.set_title('Size Distribution')
2469	Plot.set_xlabel(r'$D, \AA$',fontsize=14)
2470	Plot.set_ylabel(r'$Volume distribution f(D)$',fontsize=14)
2471	if data['Size']['logBins']:
2472	Plot.set_xscale("log",nonposy='mask')
2473	Plot.set_xlim([np.min(2.Bins)/2.,np.max(2.Bins)*2.])
2474	Plot.bar(2.Bins-Dbins,BinMag,2.Dbins,facecolor='white') #plot diameters
2475	if 'Size Calc' in data:
2476	Rbins,Dist = data['Size Calc']
2477	for i in range(len(Rbins)):
2478	if len(Rbins[i]):
2479	Plot.plot(2.*Rbins[i],Dist[i]) #plot diameters
2480	Page.canvas.draw()
2481
2482	################################################################################
2483	##### PlotPowderLines
2484	################################################################################
2485
2486	def PlotPowderLines(G2frame):
2487	''' plotting of powder lines (i.e. no powder pattern) as sticks
2488	'''
2489
2490	def OnMotion(event):
2491	xpos = event.xdata
2492	if xpos: #avoid out of frame mouse position
2493	Page.canvas.SetCursor(wx.CROSS_CURSOR)
2494	G2frame.G2plotNB.status.SetFields(['','2-theta =%9.3f '%(xpos,)])
2495	if G2frame.PickId and G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Index Peak List','Unit Cells List']:
2496	found = []
2497	if len(G2frame.HKL):
2498	view = Page.toolbar._views.forward()[0][:2]
2499	wid = view[1]-view[0]
2500	found = G2frame.HKL[np.where(np.fabs(G2frame.HKL.T[-1]-xpos) < 0.002*wid)]
2501	if len(found):
2502	h,k,l = found[0][:3]
2503	Page.canvas.SetToolTipString('%d,%d,%d'%(int(h),int(k),int(l)))
2504	else:
2505	Page.canvas.SetToolTipString('')
2506
2507	try:
2508	plotNum = G2frame.G2plotNB.plotList.index('Powder Lines')
2509	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2510	Page.figure.clf()
2511	Plot = Page.figure.gca()
2512	except ValueError:
2513	Plot = G2frame.G2plotNB.addMpl('Powder Lines').gca()
2514	plotNum = G2frame.G2plotNB.plotList.index('Powder Lines')
2515	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2516	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2517
2518	Page.Choice = None
2519	Page.SetFocus()
2520	Plot.set_title('Powder Pattern Lines')
2521	Plot.set_xlabel(r'$\mathsf{2\theta}$',fontsize=14)
2522	PickId = G2frame.PickId
2523	PatternId = G2frame.PatternId
2524	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Index Peak List'))[0]
2525	for peak in peaks:
2526	Plot.axvline(peak[0],color='b')
2527	for hkl in G2frame.HKL:
2528	Plot.axvline(hkl[-2],color='r',dashes=(5,5))
2529	xmin = peaks[0][0]
2530	xmax = peaks[-1][0]
2531	delt = xmax-xmin
2532	xlim = [max(0,xmin-delt/20.),min(180.,xmax+delt/20.)]
2533	Plot.set_xlim(xlim)
2534	Page.canvas.draw()
2535	Page.toolbar.push_current()
2536
2537	################################################################################
2538	##### PlotPeakWidths
2539	################################################################################
2540
2541	def PlotPeakWidths(G2frame):
2542	''' Plotting of instrument broadening terms as function of 2-theta
2543	Seen when "Instrument Parameters" chosen from powder pattern data tree
2544	'''
2545	# sig = lambda Th,U,V,W: 1.17741math.sqrt(Utand(Th)*2+Vtand(Th)+W)*math.pi/18000.
2546	# gam = lambda Th,X,Y: (X/cosd(Th)+Ytand(Th))math.pi/18000.
2547	# gamFW = lambda s,g: np.exp(np.log(s*5+2.69269s*4g+2.42843s3g*2+4.47163s*2g*3+0.07842sg4+g*5)/5.)
2548	# gamFW2 = lambda s,g: math.sqrt(s*2+(0.4654996g)*2)+.5345004g #Ubaldo Bafile - private communication
2549	PatternId = G2frame.PatternId
2550	limitID = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Limits')
2551	if limitID:
2552	limits = G2frame.PatternTree.GetItemPyData(limitID)[:2]
2553	else:
2554	return
2555	Parms,Parms2 = G2frame.PatternTree.GetItemPyData( \
2556	G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters'))
2557	if 'PKS' in Parms['Type'][0]:
2558	return
2559	elif 'T' in Parms['Type'][0]:
2560	difC = Parms['difC'][0]
2561	else:
2562	lam = G2mth.getWave(Parms)
2563	try: # PATCH: deal with older peak lists, before changed to dict to implement TOF
2564	peaks = G2frame.PatternTree.GetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'))['peaks']
2565	except TypeError:
2566	print "Your peak list needs reformatting...",
2567	item = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List')
2568	G2frame.PatternTree.SelectItem(item)
2569	item = G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Instrument Parameters')
2570	G2frame.PatternTree.SelectItem(item)
2571	print "done"
2572	return
2573	try:
2574	plotNum = G2frame.G2plotNB.plotList.index('Peak Widths')
2575	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2576	Page.figure.clf()
2577	Plot = Page.figure.gca()
2578	except ValueError:
2579	Plot = G2frame.G2plotNB.addMpl('Peak Widths').gca()
2580	plotNum = G2frame.G2plotNB.plotList.index('Peak Widths')
2581	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2582	Page.Choice = None
2583	Page.SetFocus()
2584
2585	Page.canvas.SetToolTipString('')
2586	colors=['b','g','r','c','m','k']
2587	X = []
2588	Y = []
2589	Z = []
2590	W = []
2591	if 'C' in Parms['Type'][0]:
2592	Plot.set_title('Instrument and sample peak widths')
2593	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=14)
2594	Plot.set_ylabel(r'$\Delta Q/Q, \Delta d/d$',fontsize=14)
2595	try:
2596	Xmin,Xmax = limits[1]
2597	X = np.linspace(Xmin,Xmax,num=101,endpoint=True)
2598	Q = 4.np.pinpsind(X/2.)/lam
2599	Z = np.ones_like(X)
2600	data = G2mth.setPeakparms(Parms,Parms2,X,Z)
2601	s = 1.17741np.sqrt(data[4])np.pi/18000.
2602	g = data[6]*np.pi/18000.
2603	G = G2pwd.getgamFW(g,s)
2604	Y = s/nptand(X/2.)
2605	Z = g/nptand(X/2.)
2606	W = G/nptand(X/2.)
2607	Plot.plot(Q,Y,color='r',label='Gaussian')
2608	Plot.plot(Q,Z,color='g',label='Lorentzian')
2609	Plot.plot(Q,W,color='b',label='G+L')
2610
2611	fit = G2mth.setPeakparms(Parms,Parms2,X,Z,useFit=True)
2612	sf = 1.17741np.sqrt(fit[4])np.pi/18000.
2613	gf = fit[6]*np.pi/18000.
2614	Gf = G2pwd.getgamFW(gf,sf)
2615	Yf = sf/nptand(X/2.)
2616	Zf = gf/nptand(X/2.)
2617	Wf = Gf/nptand(X/2.)
2618	Plot.plot(Q,Yf,color='r',dashes=(5,5),label='Gaussian fit')
2619	Plot.plot(Q,Zf,color='g',dashes=(5,5),label='Lorentzian fit')
2620	Plot.plot(Q,Wf,color='b',dashes=(5,5),label='G+L fit')
2621
2622	X = []
2623	Y = []
2624	Z = []
2625	W = []
2626	V = []
2627	for peak in peaks:
2628	X.append(4.0math.pisind(peak[0]/2.0)/lam)
2629	try:
2630	s = 1.17741math.sqrt(peak[4])math.pi/18000.
2631	except ValueError:
2632	s = 0.01
2633	g = peak[6]*math.pi/18000.
2634	G = G2pwd.getgamFW(g,s)
2635	Y.append(s/tand(peak[0]/2.))
2636	Z.append(g/tand(peak[0]/2.))
2637	W.append(G/tand(peak[0]/2.))
2638	if len(peaks):
2639	Plot.plot(X,Y,'+',color='r',label='G peak')
2640	Plot.plot(X,Z,'+',color='g',label='L peak')
2641	Plot.plot(X,W,'+',color='b',label='G+L peak')
2642	Plot.legend(loc='best')
2643	Page.canvas.draw()
2644	except ValueError:
2645	print '**** ERROR - default U,V,W profile coefficients yield sqrt of negative value at 2theta =', \
2646	'%.3f'%(2*theta)
2647	G2frame.G2plotNB.Delete('Peak Widths')
2648	else: #'T'OF
2649	Plot.set_title('Instrument and sample peak coefficients')
2650	Plot.set_xlabel(r'$Q, \AA^{-1}$',fontsize=14)
2651	Plot.set_ylabel(r'$\alpha, \beta, \Delta Q/Q, \Delta d/d$',fontsize=14)
2652	Xmin,Xmax = limits[1]
2653	T = np.linspace(Xmin,Xmax,num=101,endpoint=True)
2654	Z = np.ones_like(T)
2655	data = G2mth.setPeakparms(Parms,Parms2,T,Z)
2656	ds = T/difC
2657	Q = 2.*np.pi/ds
2658	A = data[4]
2659	B = data[6]
2660	S = 1.17741*np.sqrt(data[8])/T
2661	G = data[10]/T
2662	Plot.plot(Q,A,color='r',label='Alpha')
2663	Plot.plot(Q,B,color='g',label='Beta')
2664	Plot.plot(Q,S,color='b',label='Gaussian')
2665	Plot.plot(Q,G,color='m',label='Lorentzian')
2666
2667	fit = G2mth.setPeakparms(Parms,Parms2,T,Z)
2668	ds = T/difC
2669	Q = 2.*np.pi/ds
2670	Af = fit[4]
2671	Bf = fit[6]
2672	Sf = 1.17741*np.sqrt(fit[8])/T
2673	Gf = fit[10]/T
2674	Plot.plot(Q,Af,color='r',dashes=(5,5),label='Alpha fit')
2675	Plot.plot(Q,Bf,color='g',dashes=(5,5),label='Beta fit')
2676	Plot.plot(Q,Sf,color='b',dashes=(5,5),label='Gaussian fit')
2677	Plot.plot(Q,Gf,color='m',dashes=(5,5),label='Lorentzian fit')
2678
2679	T = []
2680	A = []
2681	B = []
2682	S = []
2683	G = []
2684	W = []
2685	Q = []
2686	V = []
2687	for peak in peaks:
2688	T.append(peak[0])
2689	A.append(peak[4])
2690	B.append(peak[6])
2691	Q.append(2.np.pidifC/peak[0])
2692	S.append(1.17741*np.sqrt(peak[8])/peak[0])
2693	G.append(peak[10]/peak[0])
2694
2695
2696	Plot.plot(Q,A,'+',color='r',label='Alpha peak')
2697	Plot.plot(Q,B,'+',color='g',label='Beta peak')
2698	Plot.plot(Q,S,'+',color='b',label='Gaussian peak')
2699	Plot.plot(Q,G,'+',color='m',label='Lorentzian peak')
2700	Plot.legend(loc='best')
2701	Page.canvas.draw()
2702
2703
2704	################################################################################
2705	##### PlotSizeStrainPO
2706	################################################################################
2707
2708	def PlotSizeStrainPO(G2frame,data,hist='',Start=False):
2709	'''Plot 3D mustrain/size/preferred orientation figure. In this instance data is for a phase
2710	'''
2711
2712	PatternId = G2frame.PatternId
2713	generalData = data['General']
2714	SGData = generalData['SGData']
2715	SGLaue = SGData['SGLaue']
2716	if Start: #initialize the spherical harmonics qlmn arrays
2717	ptx.pyqlmninit()
2718	Start = False
2719	# MuStrKeys = G2spc.MustrainNames(SGData)
2720	cell = generalData['Cell'][1:]
2721	A,B = G2lat.cell2AB(cell[:6])
2722	Vol = cell[6]
2723	useList = data['Histograms']
2724	phase = generalData['Name']
2725	plotType = generalData['Data plot type']
2726	plotDict = {'Mustrain':'Mustrain','Size':'Size','Preferred orientation':'Pref.Ori.'}
2727	for ptype in plotDict:
2728	G2frame.G2plotNB.Delete(ptype)
2729	if plotType in ['None'] or not useList:
2730	return
2731	if hist == '':
2732	hist = useList.keys()[0]
2733	numPlots = len(useList)
2734
2735	try:
2736	plotNum = G2frame.G2plotNB.plotList.index(plotType)
2737	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2738	Page.figure.clf()
2739	Plot = Page.figure.gca()
2740	if not Page.IsShown():
2741	Page.Show()
2742	except ValueError:
2743	if plotType in ['Mustrain','Size']:
2744	Plot = mp3d.Axes3D(G2frame.G2plotNB.add3D(plotType))
2745	else:
2746	Plot = G2frame.G2plotNB.addMpl(plotType).gca()
2747	plotNum = G2frame.G2plotNB.plotList.index(plotType)
2748	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2749	Page.Choice = None
2750	G2frame.G2plotNB.status.SetStatusText('',1)
2751
2752	PHI = np.linspace(0.,360.,30,True)
2753	PSI = np.linspace(0.,180.,30,True)
2754	X = np.outer(npsind(PHI),npsind(PSI))
2755	Y = np.outer(npcosd(PHI),npsind(PSI))
2756	Z = np.outer(np.ones(np.size(PHI)),npcosd(PSI))
2757	try: #temp patch instead of 'mustrain' for old files with 'microstrain'
2758	coeff = useList[hist][plotDict[plotType]]
2759	except KeyError:
2760	return
2761	if plotType in ['Mustrain','Size']:
2762	if coeff[0] == 'isotropic':
2763	X *= coeff[1][0]
2764	Y *= coeff[1][0]
2765	Z *= coeff[1][0]
2766	elif coeff[0] == 'uniaxial':
2767
2768	def uniaxCalc(xyz,iso,aniso,axes):
2769	Z = np.array(axes)
2770	cp = abs(np.dot(xyz,Z))
2771	sp = np.sqrt(1.-cp**2)
2772	R = isoaniso/np.sqrt((isocp)*2+(anisosp)**2)
2773	return R*xyz
2774
2775	iso,aniso = coeff[1][:2]
2776	axes = np.inner(A,np.array(coeff[3]))
2777	axes /= nl.norm(axes)
2778	Shkl = np.array(coeff[1])
2779	XYZ = np.dstack((X,Y,Z))
2780	XYZ = np.nan_to_num(np.apply_along_axis(uniaxCalc,2,XYZ,iso,aniso,axes))
2781	X,Y,Z = np.dsplit(XYZ,3)
2782	X = X[:,:,0]
2783	Y = Y[:,:,0]
2784	Z = Z[:,:,0]
2785
2786	elif coeff[0] == 'ellipsoidal':
2787
2788	def ellipseCalc(xyz,E,R):
2789	XYZ = xyz*E.T
2790	return np.inner(XYZ.T,R)
2791
2792	S6 = coeff[4]
2793	Sij = G2lat.U6toUij(S6)
2794	E,R = nl.eigh(Sij)
2795	XYZ = np.dstack((X,Y,Z))
2796	XYZ = np.nan_to_num(np.apply_along_axis(ellipseCalc,2,XYZ,E,R))
2797	X,Y,Z = np.dsplit(XYZ,3)
2798	X = X[:,:,0]
2799	Y = Y[:,:,0]
2800	Z = Z[:,:,0]
2801
2802	elif coeff[0] == 'generalized':
2803
2804	def genMustrain(xyz,SGData,A,Shkl):
2805	uvw = np.inner(A.T,xyz)
2806	Strm = np.array(G2spc.MustrainCoeff(uvw,SGData))
2807	Sum = np.sum(np.multiply(Shkl,Strm))
2808	Sum = np.where(Sum > 0.01,Sum,0.01)
2809	Sum = np.sqrt(Sum)
2810	return Sum*xyz
2811
2812	Shkl = np.array(coeff[4])
2813	if np.any(Shkl):
2814	XYZ = np.dstack((X,Y,Z))
2815	XYZ = np.nan_to_num(np.apply_along_axis(genMustrain,2,XYZ,SGData,A,Shkl))
2816	X,Y,Z = np.dsplit(XYZ,3)
2817	X = X[:,:,0]
2818	Y = Y[:,:,0]
2819	Z = Z[:,:,0]
2820
2821	if np.any(X) and np.any(Y) and np.any(Z):
2822	errFlags = np.seterr(all='ignore')
2823	Plot.plot_surface(X,Y,Z,rstride=1,cstride=1,color='g',linewidth=1)
2824	np.seterr(all='ignore')
2825	xyzlim = np.array([Plot.get_xlim3d(),Plot.get_ylim3d(),Plot.get_zlim3d()]).T
2826	XYZlim = [min(xyzlim[0]),max(xyzlim[1])]
2827	Plot.set_xlim3d(XYZlim)
2828	Plot.set_ylim3d(XYZlim)
2829	Plot.set_zlim3d(XYZlim)
2830	Plot.set_aspect('equal')
2831	if plotType == 'Size':
2832	Plot.set_title('Crystallite size for '+phase+'\n'+coeff[0]+' model')
2833	Plot.set_xlabel(r'X, $\mu$m')
2834	Plot.set_ylabel(r'Y, $\mu$m')
2835	Plot.set_zlabel(r'Z, $\mu$m')
2836	else:
2837	Plot.set_title(r'$\mu$strain for '+phase+'\n'+coeff[0]+' model')
2838	Plot.set_xlabel(r'X, $\mu$strain')
2839	Plot.set_ylabel(r'Y, $\mu$strain')
2840	Plot.set_zlabel(r'Z, $\mu$strain')
2841	else:
2842	h,k,l = generalData['POhkl']
2843	if coeff[0] == 'MD':
2844	print 'March-Dollase preferred orientation plot'
2845
2846	else:
2847	PH = np.array(generalData['POhkl'])
2848	phi,beta = G2lat.CrsAng(PH,cell[:6],SGData)
2849	SHCoef = {}
2850	for item in coeff[5]:
2851	L,N = eval(item.strip('C'))
2852	SHCoef['C%d,0,%d'%(L,N)] = coeff[5][item]
2853	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
2854	X = np.linspace(0,90.0,26)
2855	Y = G2lat.polfcal(ODFln,'0',X,0.0)
2856	Plot.plot(X,Y,color='k',label=str(PH))
2857	Plot.legend(loc='best')
2858	Plot.set_title('Axial distribution for HKL='+str(PH)+' in '+phase+'\n'+hist)
2859	Plot.set_xlabel(r'$\psi$',fontsize=16)
2860	Plot.set_ylabel('MRD',fontsize=14)
2861	Page.canvas.draw()
2862
2863	################################################################################
2864	##### PlotTexture
2865	################################################################################
2866
2867	def PlotTexture(G2frame,data,Start=False):
2868	'''Pole figure, inverse pole figure plotting.
2869	dict generalData contains all phase info needed which is in data
2870	'''
2871
2872	shModels = ['cylindrical','none','shear - 2/m','rolling - mmm']
2873	SamSym = dict(zip(shModels,['0','-1','2/m','mmm']))
2874	PatternId = G2frame.PatternId
2875	generalData = data['General']
2876	SGData = generalData['SGData']
2877	pName = generalData['Name']
2878	textureData = generalData['SH Texture']
2879	G2frame.G2plotNB.Delete('Texture')
2880	if not textureData['Order']:
2881	return #no plot!!
2882	SHData = generalData['SH Texture']
2883	SHCoef = SHData['SH Coeff'][1]
2884	cell = generalData['Cell'][1:7]
2885	Amat,Bmat = G2lat.cell2AB(cell)
2886	sq2 = 1.0/math.sqrt(2.0)
2887
2888	def rp2xyz(r,p):
2889	z = npcosd(r)
2890	xy = np.sqrt(1.-z**2)
2891	return xynpsind(p),xynpcosd(p),z
2892
2893	def OnMotion(event):
2894	SHData = data['General']['SH Texture']
2895	if event.xdata and event.ydata: #avoid out of frame errors
2896	xpos = event.xdata
2897	ypos = event.ydata
2898	if 'Inverse' in SHData['PlotType']:
2899	r = xpos2+ypos2
2900	if r <= 1.0:
2901	if 'equal' in G2frame.Projection:
2902	r,p = 2.npasind(np.sqrt(r)sq2),npatan2d(ypos,xpos)
2903	else:
2904	r,p = 2.*npatand(np.sqrt(r)),npatan2d(ypos,xpos)
2905	ipf = G2lat.invpolfcal(IODFln,SGData,np.array([r,]),np.array([p,]))
2906	xyz = np.inner(Bmat,np.array([rp2xyz(r,p)]))
2907	y,x,z = list(xyz/np.max(np.abs(xyz)))
2908
2909	G2frame.G2plotNB.status.SetFields(['',
2910	'psi =%9.3f, beta =%9.3f, MRD =%9.3f hkl=%5.2f,%5.2f,%5.2f'%(r,p,ipf,x,y,z)])
2911
2912	elif 'Axial' in SHData['PlotType']:
2913	pass
2914
2915	else: #ordinary pole figure
2916	z = xpos2+ypos2
2917	if z <= 1.0:
2918	z = np.sqrt(z)
2919	if 'equal' in G2frame.Projection:
2920	r,p = 2.npasind(zsq2),npatan2d(ypos,xpos)
2921	else:
2922	r,p = 2.*npatand(z),npatan2d(ypos,xpos)
2923	pf = G2lat.polfcal(ODFln,SamSym[textureData['Model']],np.array([r,]),np.array([p,]))
2924	G2frame.G2plotNB.status.SetFields(['','phi =%9.3f, gam =%9.3f, MRD =%9.3f'%(r,p,pf)])
2925
2926	try:
2927	plotNum = G2frame.G2plotNB.plotList.index('Texture')
2928	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2929	Page.figure.clf()
2930	Plot = Page.figure.gca()
2931	if not Page.IsShown():
2932	Page.Show()
2933	except ValueError:
2934	if '3D' in SHData['PlotType']:
2935	Plot = mp3d.Axes3D(G2frame.G2plotNB.add3D('Texture'))
2936	else:
2937	Plot = G2frame.G2plotNB.addMpl('Texture').gca()
2938	plotNum = G2frame.G2plotNB.plotList.index('Texture')
2939	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
2940	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
2941
2942	Page.Choice = None
2943	Page.SetFocus()
2944	G2frame.G2plotNB.status.SetFields(['',''])
2945	PH = np.array(SHData['PFhkl'])
2946	phi,beta = G2lat.CrsAng(PH,cell,SGData)
2947	ODFln = G2lat.Flnh(Start,SHCoef,phi,beta,SGData)
2948	if not np.any(ODFln):
2949	return
2950	PX = np.array(SHData['PFxyz'])
2951	gam = atan2d(PX[0],PX[1])
2952	xy = math.sqrt(PX[0]2+PX[1]2)
2953	xyz = math.sqrt(PX[0]2+PX[1]2+PX[2]**2)
2954	psi = asind(xy/xyz)
2955	IODFln = G2lat.Glnh(Start,SHCoef,psi,gam,SamSym[textureData['Model']])
2956	if 'Axial' in SHData['PlotType']:
2957	X = np.linspace(0,90.0,26)
2958	Y = G2lat.polfcal(ODFln,SamSym[textureData['Model']],X,0.0)
2959	Plot.plot(X,Y,color='k',label=str(SHData['PFhkl']))
2960	Plot.legend(loc='best')
2961	h,k,l = SHData['PFhkl']
2962	Plot.set_title('%d %d %d Axial distribution for %s'%(h,k,l,pName))
2963	Plot.set_xlabel(r'$\psi$',fontsize=16)
2964	Plot.set_ylabel('MRD',fontsize=14)
2965
2966	else:
2967	npts = 201
2968	if 'Inverse' in SHData['PlotType']:
2969	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
2970	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
2971	if 'equal' in G2frame.Projection:
2972	R = np.where(R <= 1.,2.npasind(Rsq2),0.0)
2973	else:
2974	R = np.where(R <= 1.,2.*npatand(R),0.0)
2975	Z = np.zeros_like(R)
2976	Z = G2lat.invpolfcal(IODFln,SGData,R,P)
2977	Z = np.reshape(Z,(npts,npts))
2978	try:
2979	CS = Plot.contour(Y,X,Z,aspect='equal')
2980	Plot.clabel(CS,fontsize=9,inline=1)
2981	except ValueError:
2982	pass
2983	Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
2984	Page.figure.colorbar(Img)
2985	x,y,z = SHData['PFxyz']
2986	Plot.axis('off')
2987	Plot.set_title('%d %d %d Inverse pole figure for %s'%(int(x),int(y),int(z),pName))
2988	Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
2989
2990	elif '3D' in SHData['PlotType']:
2991	PSI,GAM = np.mgrid[0:31,0:31]
2992	PSI = PSI.flatten()*6.
2993	GAM = GAM.flatten()*12.
2994	P = G2lat.polfcal(ODFln,SamSym[textureData['Model']],PSI,GAM).reshape((31,31))
2995	GAM = np.linspace(0.,360.,31,True)
2996	PSI = np.linspace(0.,180.,31,True)
2997	X = np.outer(npsind(GAM),npsind(PSI))*P.T
2998	Y = np.outer(npcosd(GAM),npsind(PSI))*P.T
2999	Z = np.outer(np.ones(np.size(GAM)),npcosd(PSI))*P.T
3000	h,k,l = SHData['PFhkl']
3001
3002	if np.any(X) and np.any(Y) and np.any(Z):
3003	errFlags = np.seterr(all='ignore')
3004	Plot.plot_surface(X,Y,Z,rstride=1,cstride=1,color='g',linewidth=1)
3005	np.seterr(all='ignore')
3006	xyzlim = np.array([Plot.get_xlim3d(),Plot.get_ylim3d(),Plot.get_zlim3d()]).T
3007	XYZlim = [min(xyzlim[0]),max(xyzlim[1])]
3008	Plot.set_xlim3d(XYZlim)
3009	Plot.set_ylim3d(XYZlim)
3010	Plot.set_zlim3d(XYZlim)
3011	Plot.set_aspect('equal')
3012	Plot.set_title('%d %d %d Pole distribution for %s'%(h,k,l,pName))
3013	Plot.set_xlabel(r'X, MRD')
3014	Plot.set_ylabel(r'Y, MRD')
3015	Plot.set_zlabel(r'Z, MRD')
3016	else:
3017	PFproj = textureData.get('PFproj','XY')
3018	PRrev = textureData.get('PFrev',False)
3019	X,Y = np.meshgrid(np.linspace(1.,-1.,npts),np.linspace(-1.,1.,npts))
3020	R,P = np.sqrt(X2+Y2).flatten(),npatan2d(X,Y).flatten()
3021	if 'equal' in G2frame.Projection:
3022	R = np.where(R <= 1.,2.npasind(Rsq2),0.0)
3023	else:
3024	R = np.where(R <= 1.,2.*npatand(R),0.0)
3025	Z = np.zeros_like(R)
3026	Z = G2lat.polfcal(ODFln,SamSym[textureData['Model']],R,P)
3027	Z = np.reshape(Z,(npts,npts))
3028	try:
3029	CS = Plot.contour(Y,X,Z,aspect='equal')
3030	Plot.clabel(CS,fontsize=9,inline=1)
3031	except ValueError:
3032	pass
3033	Img = Plot.imshow(Z.T,aspect='equal',cmap=G2frame.ContourColor,extent=[-1,1,-1,1])
3034	Page.figure.colorbar(Img)
3035	h,k,l = SHData['PFhkl']
3036	Plot.axis('off')
3037	Plot.set_title('%d %d %d Pole figure for %s'%(h,k,l,pName))
3038	Plot.set_xlabel(G2frame.Projection.capitalize()+' projection')
3039	Page.canvas.draw()
3040
3041	################################################################################
3042	##### Plot Modulation
3043	################################################################################
3044
3045	def ModulationPlot(G2frame,data,atom,ax,off=0):
3046	global Off,Atom,Ax,Slab,Off
3047	Off = off
3048	Atom = atom
3049	Ax = ax
3050
3051	def OnMotion(event):
3052	xpos = event.xdata
3053	if xpos: #avoid out of frame mouse position
3054	ypos = event.ydata
3055	ix = int(round(xpos*10))
3056	iy = int(round((Slab.shape[0]-1)(ypos+0.5-Off0.005)))
3057	Page.canvas.SetCursor(wx.CROSS_CURSOR)
3058	try:
3059	G2frame.G2plotNB.status.SetStatusText('t =%9.3f %s =%9.3f %s=%9.3f'%(xpos,GkDelta+Ax,ypos,Gkrho,Slab[iy,ix]/8.),1)
3060	# GSASIIpath.IPyBreak()
3061	except (TypeError,IndexError):
3062	G2frame.G2plotNB.status.SetStatusText('Select '+Title+' pattern first',1)
3063
3064	def OnPlotKeyPress(event):
3065	global Off,Atom,Ax
3066	newPlot = False
3067	if event.key == '0':
3068	Off = 0
3069	elif event.key in ['+','=']:
3070	Off += 1
3071	elif event.key == '-':
3072	Off -= 1
3073	elif event.key in ['l','r',] and mapData['Flip']:
3074	roll = 1
3075	if event.key == 'l':
3076	roll = -1
3077	rho = Map['rho']
3078	Map['rho'] = np.roll(rho,roll,axis=3)
3079	wx.CallAfter(ModulationPlot,G2frame,data,Atom,Ax,Off)
3080
3081	try:
3082	plotNum = G2frame.G2plotNB.plotList.index('Modulation')
3083	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3084	Page.figure.clf()
3085	Plot = Page.figure.gca()
3086	if not Page.IsShown():
3087	Page.Show()
3088	except ValueError:
3089	Plot = G2frame.G2plotNB.addMpl('Modulation').gca()
3090	plotNum = G2frame.G2plotNB.plotList.index('Modulation')
3091	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3092	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3093	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
3094
3095	Page.SetFocus()
3096	General = data['General']
3097	cx,ct,cs,cia = General['AtomPtrs']
3098	mapData = General['Map']
3099	if mapData['Flip']:
3100	Page.Choice = ['+: shift up','-: shift down','0: reset shift','l: move left','r: move right']
3101	else:
3102	Page.Choice = ['+: shift up','-: shift down','0: reset shift']
3103	Page.keyPress = OnPlotKeyPress
3104	Map = General['4DmapData']
3105	MapType = mapData['MapType']
3106	rhoSize = np.array(Map['rho'].shape)
3107	atxyz = np.array(atom[cx:cx+3])
3108	waveType = atom[-1]['SS1']['waveType']
3109	Spos = atom[-1]['SS1']['Spos']
3110	tau = np.linspace(0.,2.,101)
3111	wave = np.zeros((3,101))
3112	if len(Spos):
3113	scof = []
3114	ccof = []
3115	for i,spos in enumerate(Spos):
3116	if waveType in ['ZigZag','Block'] and not i:
3117	Tminmax = spos[0][:2]
3118	XYZmax = np.array(spos[0][2:])
3119	if waveType == 'Block':
3120	wave = G2mth.posBlock(tau,Tminmax,XYZmax).T
3121	elif waveType == 'ZigZag':
3122	wave = G2mth.posZigZag(tau,Tminmax,XYZmax).T
3123	else:
3124	scof.append(spos[0][:3])
3125	ccof.append(spos[0][3:])
3126	wave += G2mth.posFourier(tau,np.array(scof),np.array(ccof))
3127	if mapData['Flip']:
3128	Title = 'Charge flip'
3129	else:
3130	Title = MapType
3131	Title += ' map for atom '+atom[0]+ \
3132	' at %.4f %.4f %.4f'%(atxyz[0],atxyz[1],atxyz[2])
3133	ix = -np.array(np.rint(rhoSize[:3]*atxyz)+1,dtype='i')
3134	ix += (rhoSize[:3]/2)
3135	ix = ix%rhoSize[:3]
3136	rho = np.roll(np.roll(np.roll(Map['rho'],ix[0],axis=0),ix[1],axis=1),ix[2],axis=2)
3137	ix = rhoSize[:3]/2
3138	ib = 4
3139	hdx = [2,2,2] #this needs to be something for an offset correction on atom positions
3140	if Ax == 'x':
3141	Doff = (hdx[0]+Off)*.005
3142	slab = np.sum(np.sum(rho[:,ix[1]-ib:ix[1]+ib,ix[2]-ib:ix[2]+ib,:],axis=2),axis=1)
3143	Plot.plot(tau,wave[0])
3144	elif Ax == 'y':
3145	Doff = (hdx[1]+Off)*.005
3146	slab = np.sum(np.sum(rho[ix[0]-ib:ix[0]+ib,:,ix[2]-ib:ix[2]+ib,:],axis=2),axis=0)
3147	Plot.plot(tau,wave[1])
3148	elif Ax == 'z':
3149	Doff = (hdx[2]+Off)*.005
3150	slab = np.sum(np.sum(rho[ix[0]-ib:ix[0]+ib,ix[1]-ib:ix[1]+ib,:,:],axis=1),axis=0)
3151	Plot.plot(tau,wave[2])
3152	Plot.set_title(Title)
3153	Plot.set_xlabel('t')
3154	Plot.set_ylabel(r'$\mathsf{\Delta}$%s'%(Ax))
3155	Slab = np.hstack((slab,slab,slab))
3156	acolor = mpl.cm.get_cmap('RdYlGn')
3157	if 'delt' in MapType:
3158	Plot.contour(Slab[:,:21],20,extent=(0.,2.,-.5+Doff,.5+Doff),cmap=acolor)
3159	else:
3160	Plot.contour(Slab[:,:21],20,extent=(0.,2.,-.5+Doff,.5+Doff))
3161	Plot.set_ylim([-0.25,0.25])
3162	Page.canvas.draw()
3163
3164	################################################################################
3165	##### PlotCovariance
3166	################################################################################
3167
3168	def PlotCovariance(G2frame,Data):
3169	'needs a doc string'
3170	if not Data:
3171	print 'No covariance matrix available'
3172	return
3173	varyList = Data['varyList']
3174	values = Data['variables']
3175	Xmax = len(varyList)
3176	covMatrix = Data['covMatrix']
3177	sig = np.sqrt(np.diag(covMatrix))
3178	xvar = np.outer(sig,np.ones_like(sig))
3179	covArray = np.divide(np.divide(covMatrix,xvar),xvar.T)
3180	title = ' for\n'+Data['title']
3181	newAtomDict = Data.get('newAtomDict',{})
3182	G2frame.G2plotNB.Delete('Covariance')
3183
3184
3185	def OnPlotKeyPress(event):
3186	newPlot = False
3187	if event.key == 's':
3188	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
3189	choice.sort()
3190	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
3191	if dlg.ShowModal() == wx.ID_OK:
3192	sel = dlg.GetSelection()
3193	G2frame.VcovColor = choice[sel]
3194	else:
3195	G2frame.VcovColor = 'RdYlGn'
3196	dlg.Destroy()
3197	PlotCovariance(G2frame,Data)
3198
3199	def OnMotion(event):
3200	if event.button:
3201	ytics = imgAx.get_yticks()
3202	ytics = np.where(ytics<len(varyList),ytics,-1)
3203	ylabs = [np.where(0<=i ,varyList[int(i)],' ') for i in ytics]
3204	imgAx.set_yticklabels(ylabs)
3205	if event.xdata and event.ydata: #avoid out of frame errors
3206	xpos = int(event.xdata+.5)
3207	ypos = int(event.ydata+.5)
3208	if -1 < xpos < len(varyList) and -1 < ypos < len(varyList):
3209	if xpos == ypos:
3210	value = values[xpos]
3211	name = varyList[xpos]
3212	if varyList[xpos] in newAtomDict:
3213	name,value = newAtomDict[name]
3214	msg = '%s value = %.4g, esd = %.4g'%(name,value,sig[xpos])
3215	else:
3216	msg = '%s - %s: %5.3f'%(varyList[xpos],varyList[ypos],covArray[xpos][ypos])
3217	Page.canvas.SetToolTipString(msg)
3218	G2frame.G2plotNB.status.SetFields(['',msg])
3219
3220	try:
3221	plotNum = G2frame.G2plotNB.plotList.index('Covariance')
3222	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3223	Page.figure.clf()
3224	Plot = Page.figure.gca()
3225	if not Page.IsShown():
3226	Page.Show()
3227	except ValueError:
3228	Plot = G2frame.G2plotNB.addMpl('Covariance').gca()
3229	plotNum = G2frame.G2plotNB.plotList.index('Covariance')
3230	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3231	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3232	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
3233	Page.Choice = ['s: to change colors']
3234	Page.keyPress = OnPlotKeyPress
3235	Page.SetFocus()
3236	G2frame.G2plotNB.status.SetFields(['',''])
3237	acolor = mpl.cm.get_cmap(G2frame.VcovColor)
3238	Img = Plot.imshow(covArray,aspect='equal',cmap=acolor,interpolation='nearest',origin='lower',
3239	vmin=-1.,vmax=1.)
3240	imgAx = Img.get_axes()
3241	ytics = imgAx.get_yticks()
3242	ylabs = [varyList[int(i)] for i in ytics[:-1]]
3243	imgAx.set_yticklabels(ylabs)
3244	colorBar = Page.figure.colorbar(Img)
3245	Plot.set_title('V-Cov matrix'+title)
3246	Plot.set_xlabel('Variable number')
3247	Plot.set_ylabel('Variable name')
3248	Page.canvas.draw()
3249
3250	################################################################################
3251	##### PlotTorsion
3252	################################################################################
3253
3254	def PlotTorsion(G2frame,phaseName,Torsion,TorName,Names=[],Angles=[],Coeff=[]):
3255	'needs a doc string'
3256
3257	global names
3258	names = Names
3259	sum = np.sum(Torsion)
3260	torsion = np.log(2*Torsion+1.)/sum
3261	tMin = np.min(torsion)
3262	tMax = np.max(torsion)
3263	torsion = 3.*(torsion-tMin)/(tMax-tMin)
3264	X = np.linspace(0.,360.,num=45)
3265
3266	def OnPick(event):
3267	ind = event.ind[0]
3268	msg = 'atoms:'+names[ind]
3269	Page.canvas.SetToolTipString(msg)
3270	try:
3271	page = G2frame.dataDisplay.GetSelection()
3272	except:
3273	return
3274	if G2frame.dataDisplay.GetPageText(page) == 'Torsion restraints':
3275	torGrid = G2frame.dataDisplay.GetPage(page).Torsions
3276	torGrid.ClearSelection()
3277	for row in range(torGrid.GetNumberRows()):
3278	if names[ind] in torGrid.GetCellValue(row,0):
3279	torGrid.SelectRow(row)
3280	torGrid.ForceRefresh()
3281
3282	def OnMotion(event):
3283	if event.xdata and event.ydata: #avoid out of frame errors
3284	xpos = event.xdata
3285	ypos = event.ydata
3286	msg = 'torsion,energy: %5.3f %5.3f'%(xpos,ypos)
3287	Page.canvas.SetToolTipString(msg)
3288
3289	try:
3290	plotNum = G2frame.G2plotNB.plotList.index('Torsion')
3291	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3292	Page.figure.clf()
3293	Plot = Page.figure.gca()
3294	if not Page.IsShown():
3295	Page.Show()
3296	except ValueError:
3297	Plot = G2frame.G2plotNB.addMpl('Torsion').gca()
3298	plotNum = G2frame.G2plotNB.plotList.index('Torsion')
3299	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3300	Page.canvas.mpl_connect('pick_event', OnPick)
3301	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3302
3303	Page.SetFocus()
3304	G2frame.G2plotNB.status.SetFields(['','Use mouse LB to identify torsion atoms'])
3305	Plot.plot(X,torsion,'b+')
3306	if len(Coeff):
3307	X2 = np.linspace(0.,360.,45)
3308	Y2 = np.array([-G2mth.calcTorsionEnergy(x,Coeff)[1] for x in X2])
3309	Plot.plot(X2,Y2,'r')
3310	if len(Angles):
3311	Eval = np.array([-G2mth.calcTorsionEnergy(x,Coeff)[1] for x in Angles])
3312	Plot.plot(Angles,Eval,'ro',picker=5)
3313	Plot.set_xlim((0.,360.))
3314	Plot.set_title('Torsion angles for '+TorName+' in '+phaseName)
3315	Plot.set_xlabel('angle',fontsize=16)
3316	Plot.set_ylabel('Energy',fontsize=16)
3317	Page.canvas.draw()
3318
3319	################################################################################
3320	##### PlotRama
3321	################################################################################
3322
3323	def PlotRama(G2frame,phaseName,Rama,RamaName,Names=[],PhiPsi=[],Coeff=[]):
3324	'needs a doc string'
3325
3326	global names
3327	names = Names
3328	rama = np.log(2*Rama+1.)
3329	ramaMax = np.max(rama)
3330	rama = np.reshape(rama,(45,45))
3331	global Phi,Psi
3332	Phi = []
3333	Psi = []
3334
3335	def OnPlotKeyPress(event):
3336	newPlot = False
3337	if event.key == 's':
3338	choice = [m for m in mpl.cm.datad.keys() if not m.endswith("_r")]
3339	choice.sort()
3340	dlg = wx.SingleChoiceDialog(G2frame,'Select','Color scheme',choice)
3341	if dlg.ShowModal() == wx.ID_OK:
3342	sel = dlg.GetSelection()
3343	G2frame.RamaColor = choice[sel]
3344	else:
3345	G2frame.RamaColor = 'RdYlGn'
3346	dlg.Destroy()
3347	PlotRama(G2frame,phaseName,Rama)
3348
3349	def OnPick(event):
3350	ind = event.ind[0]
3351	msg = 'atoms:'+names[ind]
3352	Page.canvas.SetToolTipString(msg)
3353	try:
3354	page = G2frame.dataDisplay.GetSelection()
3355	except:
3356	return
3357	if G2frame.dataDisplay.GetPageText(page) == 'Ramachandran restraints':
3358	ramaGrid = G2frame.dataDisplay.GetPage(page).Ramas
3359	ramaGrid.ClearSelection()
3360	for row in range(ramaGrid.GetNumberRows()):
3361	if names[ind] in ramaGrid.GetCellValue(row,0):
3362	ramaGrid.SelectRow(row)
3363	ramaGrid.ForceRefresh()
3364
3365	def OnMotion(event):
3366	if event.xdata and event.ydata: #avoid out of frame errors
3367	xpos = event.xdata
3368	ypos = event.ydata
3369	msg = 'phi/psi: %5.3f %5.3f'%(xpos,ypos)
3370	Page.canvas.SetToolTipString(msg)
3371
3372	try:
3373	plotNum = G2frame.G2plotNB.plotList.index('Ramachandran')
3374	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3375	Page.figure.clf()
3376	Plot = Page.figure.gca()
3377	if not Page.IsShown():
3378	Page.Show()
3379	except ValueError:
3380	Plot = G2frame.G2plotNB.addMpl('Ramachandran').gca()
3381	plotNum = G2frame.G2plotNB.plotList.index('Ramachandran')
3382	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3383	Page.canvas.mpl_connect('pick_event', OnPick)
3384	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3385	Page.canvas.mpl_connect('key_press_event', OnPlotKeyPress)
3386
3387	Page.Choice = ['s: to change colors']
3388	Page.keyPress = OnPlotKeyPress
3389	Page.SetFocus()
3390	G2frame.G2plotNB.status.SetFields(['','Use mouse LB to identify phi/psi atoms'])
3391	acolor = mpl.cm.get_cmap(G2frame.RamaColor)
3392	if RamaName == 'All' or '-1' in RamaName:
3393	if len(Coeff):
3394	X,Y = np.meshgrid(np.linspace(-180.,180.,45),np.linspace(-180.,180.,45))
3395	Z = np.array([-G2mth.calcRamaEnergy(x,y,Coeff)[1] for x,y in zip(X.flatten(),Y.flatten())])
3396	Plot.contour(X,Y,np.reshape(Z,(45,45)))
3397	Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
3398	extent=[-180,180,-180,180],origin='lower')
3399	if len(PhiPsi):
3400	Phi,Psi = PhiPsi.T
3401	Phi = np.where(Phi>180.,Phi-360.,Phi)
3402	Psi = np.where(Psi>180.,Psi-360.,Psi)
3403	Plot.plot(Phi,Psi,'ro',picker=5)
3404	Plot.set_xlim((-180.,180.))
3405	Plot.set_ylim((-180.,180.))
3406	else:
3407	if len(Coeff):
3408	X,Y = np.meshgrid(np.linspace(0.,360.,45),np.linspace(0.,360.,45))
3409	Z = np.array([-G2mth.calcRamaEnergy(x,y,Coeff)[1] for x,y in zip(X.flatten(),Y.flatten())])
3410	Plot.contour(X,Y,np.reshape(Z,(45,45)))
3411	Img = Plot.imshow(rama,aspect='equal',cmap=acolor,interpolation='nearest',
3412	extent=[0,360,0,360],origin='lower')
3413	if len(PhiPsi):
3414	Phi,Psi = PhiPsi.T
3415	Plot.plot(Phi,Psi,'ro',picker=5)
3416	Plot.set_xlim((0.,360.))
3417	Plot.set_ylim((0.,360.))
3418	Plot.set_title('Ramachandran for '+RamaName+' in '+phaseName)
3419	Plot.set_xlabel(r'$\phi$',fontsize=16)
3420	Plot.set_ylabel(r'$\psi$',fontsize=16)
3421	colorBar = Page.figure.colorbar(Img)
3422	Page.canvas.draw()
3423
3424
3425	################################################################################
3426	##### PlotSeq
3427	################################################################################
3428	def PlotSelectedSequence(G2frame,ColumnList,TableGet,SelectX,fitnum=None,fitvals=None):
3429	'''Plot a result from a sequential refinement
3430
3431	:param wx.Frame G2frame: The main GSAS-II tree "window"
3432	:param list ColumnList: list of int values corresponding to columns
3433	selected as y values
3434	:param function TableGet: a function that takes a column number
3435	as argument and returns the column label, the values and there ESDs (or None)
3436	:param function SelectX: a function that returns a selected column
3437	number (or None) as the X-axis selection
3438	'''
3439	global Title,xLabel,yLabel
3440	xLabel = yLabel = Title = ''
3441	def OnMotion(event):
3442	if event.xdata and event.ydata: #avoid out of frame errors
3443	xpos = event.xdata
3444	ypos = event.ydata
3445	msg = '%5.3f %.6g'%(xpos,ypos)
3446	Page.canvas.SetToolTipString(msg)
3447
3448	def OnKeyPress(event):
3449	global Title,xLabel,yLabel
3450	if event.key == 's':
3451	G2frame.seqXaxis = G2frame.seqXselect()
3452	Draw()
3453	elif event.key == 't':
3454	dlg = G2G.MultiStringDialog(G2frame,'Set titles & labels',[' Title ',' x-Label ',' y-Label '],
3455	[Title,xLabel,yLabel])
3456	if dlg.Show():
3457	Title,xLabel,yLabel = dlg.GetValues()
3458	dlg.Destroy()
3459	Draw()
3460	elif event.key == 'l':
3461	G2frame.seqLines = not G2frame.seqLines
3462	wx.CallAfter(Draw)
3463
3464	def Draw():
3465	global Title,xLabel,yLabel
3466	Page.SetFocus()
3467	G2frame.G2plotNB.status.SetStatusText( \
3468	'press L to toggle lines, S to select X axis, T to change titles (reselect column to show?)',1)
3469	Plot.clear()
3470	if G2frame.seqXaxis is not None:
3471	xName,X,Xsig = Page.seqTableGet(G2frame.seqXaxis)
3472	else:
3473	X = np.arange(0,G2frame.SeqTable.GetNumberRows(),1)
3474	xName = 'Data sequence number'
3475	for col in Page.seqYaxisList:
3476	name,Y,sig = Page.seqTableGet(col)
3477	# deal with missing (None) values
3478	Xnew = []
3479	Ynew = []
3480	Ysnew = []
3481	for i in range(len(X)):
3482	if X[i] is None or Y[i] is None: continue
3483	Xnew.append(X[i])
3484	Ynew.append(Y[i])
3485	if sig: Ysnew.append(sig[i])
3486	if Ysnew:
3487	if G2frame.seqReverse and not G2frame.seqXaxis:
3488	Ynew = Ynew[::-1]
3489	Ysnew = Ysnew[::-1]
3490	if G2frame.seqLines:
3491	Plot.errorbar(Xnew,Ynew,yerr=Ysnew,label=name)
3492	else:
3493	Plot.errorbar(Xnew,Ynew,yerr=Ysnew,label=name,linestyle='None',marker='x')
3494	else:
3495	if G2frame.seqReverse and not G2frame.seqXaxis:
3496	Ynew = Ynew[::-1]
3497	Plot.plot(Xnew,Ynew)
3498	Plot.plot(Xnew,Ynew,'o',label=name)
3499	if Page.fitvals: # TODO: deal with fitting of None values
3500	if G2frame.seqReverse and not G2frame.seqXaxis:
3501	Page.fitvals = Page.fitvals[::-1]
3502	Plot.plot(X,Page.fitvals,label='Fit')
3503
3504	Plot.legend(loc='best')
3505	if Title:
3506	Plot.set_title(Title)
3507	else:
3508	Plot.set_title('')
3509	if xLabel:
3510	Plot.set_xlabel(xLabel)
3511	else:
3512	Plot.set_xlabel(xName)
3513	if yLabel:
3514	Plot.set_ylabel(yLabel)
3515	else:
3516	Plot.set_ylabel('Parameter values')
3517	Page.canvas.draw()
3518
3519	G2frame.seqXselect = SelectX
3520	try:
3521	G2frame.seqXaxis
3522	except:
3523	G2frame.seqXaxis = None
3524
3525	if fitnum is None:
3526	label = 'Sequential refinement'
3527	else:
3528	label = 'Parametric fit #'+str(fitnum+1)
3529	try:
3530	plotNum = G2frame.G2plotNB.plotList.index(label)
3531	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3532	Page.figure.clf()
3533	Plot = Page.figure.gca()
3534	if not Page.IsShown():
3535	Page.Show()
3536	except ValueError:
3537	Plot = G2frame.G2plotNB.addMpl(label).gca()
3538	plotNum = G2frame.G2plotNB.plotList.index(label)
3539	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3540	Page.canvas.mpl_connect('key_press_event', OnKeyPress)
3541	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
3542	Page.Choice = ['l - toggle lines','s - select x-axis','t - change titles',]
3543	Page.keyPress = OnKeyPress
3544	Page.seqYaxisList = ColumnList
3545	Page.seqTableGet = TableGet
3546	Page.fitvals = fitvals
3547
3548	Draw()
3549	G2frame.G2plotNB.nb.SetSelection(plotNum) # raises plot tab
3550
3551	################################################################################
3552	##### PlotExposedImage & PlotImage
3553	################################################################################
3554
3555	def PlotExposedImage(G2frame,newPlot=False,event=None):
3556	'''General access module for 2D image plotting
3557	'''
3558	plotNo = G2frame.G2plotNB.nb.GetSelection()
3559	if plotNo < 0: return # no plots
3560	if G2frame.G2plotNB.nb.GetPageText(plotNo) == '2D Powder Image':
3561	PlotImage(G2frame,newPlot,event,newImage=True)
3562	elif G2frame.G2plotNB.nb.GetPageText(plotNo) == '2D Integration':
3563	PlotIntegration(G2frame,newPlot,event)
3564
3565	def OnStartMask(G2frame):
3566	'''Initiate the start of a Frame or Polygon map
3567
3568	:param wx.Frame G2frame: The main GSAS-II tree "window"
3569	:param str eventkey: a single letter ('f' or 'p', etc.) that
3570	determines what type of mask is created.
3571	'''
3572	Masks = G2frame.PatternTree.GetItemPyData(
3573	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Masks'))
3574	if G2frame.MaskKey == 'f':
3575	Masks['Frames'] = []
3576	elif G2frame.MaskKey == 'p':
3577	Masks['Polygons'].append([])
3578	elif G2frame.MaskKey == 's':
3579	Masks['Points'].append([])
3580	elif G2frame.MaskKey == 'a':
3581	Masks['Arcs'].append([])
3582	elif G2frame.MaskKey == 'r':
3583	Masks['Rings'].append([])
3584	G2imG.UpdateMasks(G2frame,Masks)
3585	PlotImage(G2frame,newImage=True)
3586
3587	def OnStartNewDzero(G2frame):
3588	'''Initiate the start of adding a new d-zero to a strain data set
3589
3590	:param wx.Frame G2frame: The main GSAS-II tree "window"
3591	:param str eventkey: a single letter ('a') that
3592	triggers the addition of a d-zero.
3593	'''
3594	G2frame.dataFrame.GetStatusBar().SetStatusText('Add strain ring active - LB pick d-zero value',0)
3595	G2frame.PickId = G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Stress/Strain')
3596	data = G2frame.PatternTree.GetItemPyData(G2frame.PickId)
3597	return data
3598
3599	def PlotImage(G2frame,newPlot=False,event=None,newImage=True):
3600	'''Plot of 2D detector images as contoured plot. Also plot calibration ellipses,
3601	masks, etc.
3602
3603	:param wx.Frame G2frame: main GSAS-II frame
3604	:param bool newPlot: if newPlot is True, the plot is reset (zoomed out, etc.)
3605	:param event: matplotlib mouse event (or None)
3606	:param bool newImage: If True, the Figure is cleared and redrawn
3607	'''
3608	from matplotlib.patches import Ellipse,Arc,Circle,Polygon
3609	import numpy.ma as ma
3610	Dsp = lambda tth,wave: wave/(2.*npsind(tth/2.))
3611	global Data,Masks,StrSta
3612	colors=['b','g','r','c','m','k']
3613	Data = G2frame.PatternTree.GetItemPyData(
3614	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
3615	# patch
3616	if 'invert_x' not in Data:
3617	Data['invert_x'] = False
3618	Data['invert_y'] = True
3619	# end patch
3620	Masks = G2frame.PatternTree.GetItemPyData(
3621	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Masks'))
3622	try: #may be absent
3623	StrSta = G2frame.PatternTree.GetItemPyData(
3624	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Stress/Strain'))
3625	except TypeError: #is missing
3626	StrSta = {}
3627
3628	def OnImMotion(event):
3629	Page.canvas.SetToolTipString('')
3630	sizexy = Data['size']
3631	FlatBkg = Data.get('Flat Bkg',0.)
3632	if event.xdata and event.ydata and len(G2frame.ImageZ): #avoid out of frame errors
3633	Page.canvas.SetToolTipString('%8.2f %8.2fmm'%(event.xdata,event.ydata))
3634	Page.canvas.SetCursor(wx.CROSS_CURSOR)
3635	item = G2frame.itemPicked
3636	pixelSize = Data['pixelSize']
3637	scalex = 1000./pixelSize[0]
3638	scaley = 1000./pixelSize[1]
3639	if item and G2frame.PatternTree.GetItemText(G2frame.PickId) == 'Image Controls':
3640	if 'Text' in str(item):
3641	Page.canvas.SetToolTipString('%8.3f %8.3fmm'%(event.xdata,event.ydata))
3642	else:
3643	xcent,ycent = Data['center']
3644	xpos = event.xdata-xcent
3645	ypos = event.ydata-ycent
3646	tth,azm = G2img.GetTthAzm(event.xdata,event.ydata,Data)
3647	if 'line3' in str(item) or 'line4' in str(item) and not Data['fullIntegrate']:
3648	Page.canvas.SetToolTipString('%6d deg'%(azm))
3649	elif 'line1' in str(item) or 'line2' in str(item):
3650	Page.canvas.SetToolTipString('%8.3f deg'%(tth))
3651	else:
3652	xpos = event.xdata
3653	ypos = event.ydata
3654	xpix = xpos*scalex
3655	ypix = ypos*scaley
3656	Int = 0
3657	if (0 <= xpix <= sizexy[0]) and (0 <= ypix <= sizexy[1]):
3658	Int = G2frame.ImageZ[ypix][xpix]-int(FlatBkg)
3659	tth,azm,D,dsp = G2img.GetTthAzmDsp(xpos,ypos,Data)
3660	Q = 2.*math.pi/dsp
3661	fields = ['','Detector 2-th =%9.3fdeg, dsp =%9.3fA, Q = %6.5fA-1, azm = %7.2fdeg, I = %6d'%(tth,dsp,Q,azm,Int)]
3662	if G2frame.MaskKey in ['p','f']:
3663	fields[1] = 'Polygon/frame mask pick - LB next point, RB close polygon'
3664	elif G2frame.StrainKey:
3665	fields[0] = 'd-zero pick active'
3666	G2frame.G2plotNB.status.SetFields(fields)
3667
3668	def OnImPlotKeyPress(event):
3669	try:
3670	PickName = G2frame.PatternTree.GetItemText(G2frame.PickId)
3671	except TypeError:
3672	return
3673	if PickName == 'Masks':
3674	if event.key in ['l','p','f','s','a','r']:
3675	G2frame.MaskKey = event.key
3676	OnStartMask(G2frame)
3677	wx.CallAfter(PlotImage,G2frame,newImage=False)
3678
3679	elif PickName == 'Stress/Strain':
3680	if event.key in ['a',]:
3681	G2frame.StrainKey = event.key
3682	StrSta = OnStartNewDzero(G2frame)
3683	wx.CallAfter(PlotImage,G2frame,newImage=False)
3684
3685	elif PickName == 'Image Controls':
3686	if event.key in ['c',]:
3687	Xpos = event.xdata
3688	if not Xpos: #got point out of frame
3689	return
3690	Ypos = event.ydata
3691	dlg = wx.MessageDialog(G2frame,'Are you sure you want to change the center?',
3692	'Center change',style=wx.OK\|wx.CANCEL)
3693	try:
3694	if dlg.ShowModal() == wx.ID_OK:
3695	print 'move center to: ',Xpos,Ypos
3696	Data['center'] = [Xpos,Ypos]
3697	G2imG.UpdateImageControls(G2frame,Data,Masks)
3698	wx.CallAfter(PlotImage,G2frame,newPlot=False)
3699	finally:
3700	dlg.Destroy()
3701	return
3702	elif event.key == 'l':
3703	G2frame.logPlot = not G2frame.logPlot
3704	elif event.key in ['x',]:
3705	Data['invert_x'] = not Data['invert_x']
3706	elif event.key in ['y',]:
3707	Data['invert_y'] = not Data['invert_y']
3708	wx.CallAfter(PlotImage,G2frame,newPlot=True)
3709
3710	def OnKeyBox(event):
3711	if G2frame.G2plotNB.nb.GetSelection() == G2frame.G2plotNB.plotList.index('2D Powder Image'):
3712	event.key = cb.GetValue()[0]
3713	cb.SetValue(' key press')
3714	if event.key in ['l','s','a','r','p','x','y']:
3715	wx.CallAfter(OnImPlotKeyPress,event)
3716	Page.canvas.SetFocus() # redirect the Focus from the button back to the plot
3717
3718	def OnImPick(event):
3719	if G2frame.PatternTree.GetItemText(G2frame.PickId) not in ['Image Controls','Masks']:
3720	return
3721	if G2frame.itemPicked is not None: return
3722	G2frame.itemPicked = event.artist
3723	G2frame.mousePicked = event.mouseevent
3724
3725	def OnImRelease(event):
3726	try:
3727	PickName = G2frame.PatternTree.GetItemText(G2frame.PickId)
3728	except TypeError:
3729	return
3730	if PickName not in ['Image Controls','Masks','Stress/Strain']:
3731	return
3732	pixelSize = Data['pixelSize']
3733	FlatBkg = Data.get('Flat Bkg',0.)
3734	scalex = 1000./pixelSize[0]
3735	scaley = 1000./pixelSize[1]
3736	# pixLimit = Data['pixLimit'] #can be too tight
3737	pixLimit = 20 #this makes the search box 40x40 pixels
3738	if G2frame.itemPicked is None and PickName == 'Image Controls' and len(G2frame.ImageZ):
3739	Xpos = event.xdata
3740	if not (Xpos and G2frame.ifGetRing): #got point out of frame
3741	return
3742	Ypos = event.ydata
3743	if Ypos and not Page.toolbar._active: #make sure zoom/pan not selected
3744	if event.button == 1:
3745	Xpix = Xpos*scalex
3746	Ypix = Ypos*scaley
3747	xpos,ypos,I,J = G2img.ImageLocalMax(G2frame.ImageZ-FlatBkg,pixLimit,Xpix,Ypix)
3748	if I and J:
3749	xpos += .5 #shift to pixel center
3750	ypos += .5
3751	xpos /= scalex #convert to mm
3752	ypos /= scaley
3753	Data['ring'].append([xpos,ypos])
3754	elif event.button == 3:
3755	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibrating...',0)
3756	if G2img.ImageCalibrate(G2frame,Data):
3757	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibration successful - Show ring picks to check',0)
3758	print 'Calibration successful'
3759	else:
3760	G2frame.dataFrame.GetStatusBar().SetStatusText('Calibration failed - Show ring picks to diagnose',0)
3761	print 'Calibration failed'
3762	G2frame.ifGetRing = False
3763	G2imG.UpdateImageControls(G2frame,Data,Masks)
3764	return
3765	wx.CallAfter(PlotImage,G2frame,newImage=False)
3766	return
3767	elif G2frame.MaskKey and PickName == 'Masks':
3768	Xpos,Ypos = [event.xdata,event.ydata]
3769	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3770	return
3771	if G2frame.MaskKey == 's' and event.button == 1:
3772	Masks['Points'][-1] = [Xpos,Ypos,1.]
3773	G2frame.MaskKey = ''
3774	elif G2frame.MaskKey == 'r' and event.button == 1:
3775	tth = G2img.GetTth(Xpos,Ypos,Data)
3776	Masks['Rings'][-1] = [tth,0.1]
3777	G2frame.MaskKey = ''
3778	elif G2frame.MaskKey == 'a' and event.button == 1:
3779	tth,azm = G2img.GetTthAzm(Xpos,Ypos,Data)
3780	azm = int(azm)
3781	Masks['Arcs'][-1] = [tth,[azm-5,azm+5],0.1]
3782	G2frame.MaskKey = ''
3783	elif G2frame.MaskKey =='p':
3784	polygon = Masks['Polygons'][-1]
3785	if len(polygon) > 2 and event.button == 3:
3786	x0,y0 = polygon[0]
3787	polygon.append([x0,y0])
3788	G2frame.MaskKey = ''
3789	G2frame.G2plotNB.status.SetFields(['','Polygon closed'])
3790	else:
3791	G2frame.G2plotNB.status.SetFields(['','New polygon point: %.1f,%.1f'%(Xpos,Ypos)])
3792	polygon.append([Xpos,Ypos])
3793	elif G2frame.MaskKey =='f':
3794	frame = Masks['Frames']
3795	if len(frame) > 2 and event.button == 3:
3796	x0,y0 = frame[0]
3797	frame.append([x0,y0])
3798	G2frame.MaskKey = ''
3799	G2frame.G2plotNB.status.SetFields(['','Frame closed'])
3800	else:
3801	G2frame.G2plotNB.status.SetFields(['','New frame point: %.1f,%.1f'%(Xpos,Ypos)])
3802	frame.append([Xpos,Ypos])
3803	G2imG.UpdateMasks(G2frame,Masks)
3804	wx.CallAfter(PlotImage,G2frame,newImage=False)
3805	elif PickName == 'Stress/Strain' and G2frame.StrainKey:
3806	Xpos,Ypos = [event.xdata,event.ydata]
3807	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3808	return
3809	dsp = G2img.GetDsp(Xpos,Ypos,Data)
3810	StrSta['d-zero'].append({'Dset':dsp,'Dcalc':0.0,'pixLimit':10,'cutoff':0.5,
3811	'ImxyObs':[[],[]],'ImtaObs':[[],[]],'ImtaCalc':[[],[]],'Emat':[1.0,1.0,1.0]})
3812	R,r = G2img.MakeStrStaRing(StrSta['d-zero'][-1],G2frame.ImageZ-FlatBkg,Data)
3813	if not len(R):
3814	del StrSta['d-zero'][-1]
3815	G2frame.ErrorDialog('Strain peak selection','WARNING - No points found for this ring selection')
3816	StrSta['d-zero'] = G2mth.sortArray(StrSta['d-zero'],'Dset',reverse=True)
3817	G2frame.StrainKey = ''
3818	G2imG.UpdateStressStrain(G2frame,StrSta)
3819	PlotStrain(G2frame,StrSta)
3820	wx.CallAfter(PlotImage,G2frame,newPlot=False)
3821	else:
3822	Xpos,Ypos = [event.xdata,event.ydata]
3823	if not Xpos or not Ypos or Page.toolbar._active: #got point out of frame or zoom/pan selected
3824	return
3825	if G2frame.ifGetRing: #delete a calibration ring pick
3826	xypos = [Xpos,Ypos]
3827	rings = Data['ring']
3828	for ring in rings:
3829	if np.allclose(ring,xypos,.01,0):
3830	rings.remove(ring)
3831	else:
3832	tth,azm,dsp = G2img.GetTthAzmDsp(Xpos,Ypos,Data)[:3]
3833	itemPicked = str(G2frame.itemPicked)
3834	if 'Line2D' in itemPicked and PickName == 'Image Controls':
3835	if 'line1' in itemPicked:
3836	Data['IOtth'][0] = max(tth,0.001)
3837	elif 'line2' in itemPicked:
3838	Data['IOtth'][1] = tth
3839	elif 'line3' in itemPicked:
3840	Data['LRazimuth'][0] = int(azm)
3841	elif 'line4' in itemPicked and not Data['fullIntegrate']:
3842	Data['LRazimuth'][1] = int(azm)
3843
3844	Data['LRazimuth'][0] %= 360
3845	Data['LRazimuth'][1] %= 360
3846	if Data['LRazimuth'][0] > Data['LRazimuth'][1]:
3847	Data['LRazimuth'][1] += 360
3848	if Data['fullIntegrate']:
3849	Data['LRazimuth'][1] = Data['LRazimuth'][0]+360
3850
3851	if Data['IOtth'][0] > Data['IOtth'][1]:
3852	Data['IOtth'][0],Data['IOtth'][1] = Data['IOtth'][1],Data['IOtth'][0]
3853
3854	G2frame.InnerTth.SetValue("%8.2f" % (Data['IOtth'][0]))
3855	G2frame.OuterTth.SetValue("%8.2f" % (Data['IOtth'][1]))
3856	G2frame.Lazim.SetValue("%6d" % (Data['LRazimuth'][0]))
3857	G2frame.Razim.SetValue("%6d" % (Data['LRazimuth'][1]))
3858	elif 'Circle' in itemPicked and PickName == 'Masks':
3859	spots = Masks['Points']
3860	newPos = itemPicked.split(')')[0].split('(')[2].split(',')
3861	newPos = np.array([float(newPos[0]),float(newPos[1])])
3862	for spot in spots:
3863	if spot and np.allclose(np.array([spot[:2]]),newPos):
3864	spot[:2] = Xpos,Ypos
3865	G2imG.UpdateMasks(G2frame,Masks)
3866	elif 'Line2D' in itemPicked and PickName == 'Masks':
3867	Obj = G2frame.itemPicked.findobj()
3868	rings = Masks['Rings']
3869	arcs = Masks['Arcs']
3870	polygons = Masks['Polygons']
3871	frame = Masks['Frames']
3872	for ring in G2frame.ringList:
3873	if Obj == ring[0]:
3874	rN = ring[1]
3875	if ring[2] == 'o':
3876	rings[rN][0] = G2img.GetTth(Xpos,Ypos,Data)-rings[rN][1]/2.
3877	else:
3878	rings[rN][0] = G2img.GetTth(Xpos,Ypos,Data)+rings[rN][1]/2.
3879	for arc in G2frame.arcList:
3880	if Obj == arc[0]:
3881	aN = arc[1]
3882	if arc[2] == 'o':
3883	arcs[aN][0] = G2img.GetTth(Xpos,Ypos,Data)-arcs[aN][2]/2
3884	elif arc[2] == 'i':
3885	arcs[aN][0] = G2img.GetTth(Xpos,Ypos,Data)+arcs[aN][2]/2
3886	elif arc[2] == 'l':
3887	arcs[aN][1][0] = int(G2img.GetAzm(Xpos,Ypos,Data))
3888	else:
3889	arcs[aN][1][1] = int(G2img.GetAzm(Xpos,Ypos,Data))
3890	for poly in G2frame.polyList: #merging points problem here?
3891	if Obj == poly[0]:
3892	ind = G2frame.itemPicked.contains(G2frame.mousePicked)[1]['ind'][0]
3893	oldPos = np.array([G2frame.mousePicked.xdata,G2frame.mousePicked.ydata])
3894	pN = poly[1]
3895	for i,xy in enumerate(polygons[pN]):
3896	if np.allclose(np.array([xy]),oldPos,atol=1.0):
3897	if event.button == 1:
3898	polygons[pN][i] = Xpos,Ypos
3899	elif event.button == 3:
3900	polygons[pN].insert(i,[Xpos,Ypos])
3901	break
3902	if frame:
3903	oldPos = np.array([G2frame.mousePicked.xdata,G2frame.mousePicked.ydata])
3904	for i,xy in enumerate(frame):
3905	if np.allclose(np.array([xy]),oldPos,atol=1.0):
3906	if event.button == 1:
3907	frame[i] = Xpos,Ypos
3908	elif event.button == 3:
3909	frame.insert(i,[Xpos,Ypos])
3910	break
3911	G2imG.UpdateMasks(G2frame,Masks)
3912	# else: #keep for future debugging
3913	# print str(G2frame.itemPicked),event.xdata,event.ydata,event.button
3914	wx.CallAfter(PlotImage,G2frame,newImage=True)
3915	G2frame.itemPicked = None
3916
3917	# PlotImage execution starts here
3918	xylim = []
3919	try:
3920	plotNum = G2frame.G2plotNB.plotList.index('2D Powder Image')
3921	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3922	if not newPlot:
3923	Plot = Page.figure.gca() #get previous powder plot & get limits
3924	xylim = Plot.get_xlim(),Plot.get_ylim()
3925	if newImage:
3926	Page.figure.clf()
3927	Plot = Page.figure.gca() #get a fresh plot after clf()
3928	except ValueError:
3929	Plot = G2frame.G2plotNB.addMpl('2D Powder Image').gca()
3930	plotNum = G2frame.G2plotNB.plotList.index('2D Powder Image')
3931	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
3932	Page.canvas.mpl_connect('key_press_event', OnImPlotKeyPress)
3933	Page.canvas.mpl_connect('motion_notify_event', OnImMotion)
3934	Page.canvas.mpl_connect('pick_event', OnImPick)
3935	Page.canvas.mpl_connect('button_release_event', OnImRelease)
3936	xylim = []
3937	Page.Choice = None
3938	if not event: #event from GUI TextCtrl - don't want focus to change to plot!!!
3939	Page.SetFocus()
3940	Title = G2frame.PatternTree.GetItemText(G2frame.Image)[4:]
3941	G2frame.G2plotNB.status.DestroyChildren()
3942	if G2frame.logPlot:
3943	Title = 'log('+Title+')'
3944	Plot.set_title(Title)
3945	try:
3946	if G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Image Controls',]:
3947	Page.Choice = (' key press','l: log(I) on','x: flip x','y: flip y',)
3948	if G2frame.logPlot:
3949	Page.Choice[1] = 'l: log(I) off'
3950	Page.keyPress = OnImPlotKeyPress
3951	elif G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Masks',]:
3952	Page.Choice = (' key press','l: log(I) on','s: spot mask','a: arc mask','r: ring mask',
3953	'p: polygon mask','f: frame mask',)
3954	if G2frame.logPlot:
3955	Page.Choice[1] = 'l: log(I) off'
3956	Page.keyPress = OnImPlotKeyPress
3957	elif G2frame.PatternTree.GetItemText(G2frame.PickId) in ['Stress/Strain',]:
3958	Page.Choice = (' key press','a: add new ring',)
3959	Page.keyPress = OnImPlotKeyPress
3960	except TypeError:
3961	pass
3962	size,imagefile,imagetag = G2frame.PatternTree.GetImageLoc(G2frame.Image)
3963	dark = Data.get('dark image',[0,''])
3964	if imagefile != G2frame.oldImagefile or G2frame.oldImageTag != imagetag or dark[0]: # always reread to apply dark correction
3965	imagefile = G2IO.CheckImageFile(G2frame,imagefile)
3966	if not imagefile:
3967	G2frame.G2plotNB.Delete('2D Powder Image')
3968	return
3969	if imagetag:
3970	G2frame.PatternTree.SetItemPyData(G2frame.Image,
3971	[size,(imagefile,imagetag)])
3972	else:
3973	G2frame.PatternTree.SetItemPyData(G2frame.Image,[size,imagefile])
3974	G2frame.ImageZ = G2IO.GetImageData(G2frame,imagefile,imageOnly=True,ImageTag=imagetag)
3975	if dark[0]:
3976	dsize,darkfile,darktag = G2frame.PatternTree.GetImageLoc(
3977	G2gd.GetPatternTreeItemId(G2frame,G2frame.root,dark[0]))
3978	darkImg = G2IO.GetImageData(G2frame,darkfile,imageOnly=True,ImageTag=darktag)
3979	G2frame.ImageZ += dark[1]*darkImg
3980	G2frame.oldImagefile = imagefile # save name of the last image file read
3981	G2frame.oldImageTag = imagetag # save tag of the last image file read
3982	#else:
3983	# if GSASIIpath.GetConfigValue('debug'): print('Skipping image reread')
3984
3985	imScale = 1
3986	if len(G2frame.ImageZ) > 1024:
3987	imScale = len(G2frame.ImageZ)/1024
3988	sizexy = Data['size']
3989	pixelSize = Data['pixelSize']
3990	scalex = 1000./pixelSize[0]
3991	scaley = 1000./pixelSize[1]
3992	Xmax = sizexy[0]*pixelSize[0]/1000.
3993	Ymax = sizexy[1]*pixelSize[1]/1000.
3994	xlim = (0,Xmax)
3995	ylim = (Ymax,0)
3996	Imin,Imax = Data['range'][1]
3997	acolor = mpl.cm.get_cmap(Data['color'])
3998	xcent,ycent = Data['center']
3999	Plot.set_xlabel('Image x-axis, mm',fontsize=12)
4000	Plot.set_ylabel('Image y-axis, mm',fontsize=12)
4001	#do threshold mask - "real" mask - others are just bondaries
4002	Zlim = Masks['Thresholds'][1]
4003	FlatBkg = Data.get('Flat Bkg',0.0)
4004	wx.BeginBusyCursor()
4005	try:
4006	if newImage:
4007	Imin,Imax = Data['range'][1]
4008	MA = ma.masked_greater(ma.masked_less(G2frame.ImageZ,Zlim[0]+FlatBkg),Zlim[1]+FlatBkg)
4009	MaskA = ma.getmaskarray(MA)
4010	A = G2img.ImageCompress(MA,imScale)-FlatBkg
4011	AM = G2img.ImageCompress(MaskA,imScale)
4012	if G2frame.logPlot:
4013	A = np.where(A>Imin,np.where(A<Imax,A,0),0)
4014	A = np.where(A>0,np.log(A),0)
4015	AM = np.where(AM>0,np.log(AM),0)
4016	Imin,Imax = [np.amin(A),np.amax(A)]
4017	ImgM = Plot.imshow(AM,aspect='equal',cmap='Reds',
4018	interpolation='nearest',vmin=0,vmax=2,extent=[0,Xmax,Ymax,0])
4019	Img = Plot.imshow(A,aspect='equal',cmap=acolor,
4020	interpolation='nearest',vmin=Imin,vmax=Imax,extent=[0,Xmax,Ymax,0])
4021
4022	Plot.plot(xcent,ycent,'x')
4023	#G2frame.PatternTree.GetItemText(item)
4024	if Data['showLines']:
4025	LRAzim = Data['LRazimuth'] #NB: integers
4026	Nazm = Data['outAzimuths']
4027	delAzm = float(LRAzim[1]-LRAzim[0])/Nazm
4028	AzmthOff = Data['azmthOff']
4029	IOtth = Data['IOtth']
4030	wave = Data['wavelength']
4031	dspI = wave/(2.0*sind(IOtth[0]/2.0))
4032	ellI = G2img.GetEllipse(dspI,Data) #=False if dsp didn't yield an ellipse (ugh! a parabola or a hyperbola)
4033	dspO = wave/(2.0*sind(IOtth[1]/2.0))
4034	ellO = G2img.GetEllipse(dspO,Data) #Ditto & more likely for outer ellipse
4035	Azm = np.array(range(LRAzim[0],LRAzim[1]+1))-AzmthOff
4036	if ellI:
4037	xyI = []
4038	for azm in Azm:
4039	xy = G2img.GetDetectorXY(dspI,azm,Data)
4040	if np.any(xy):
4041	xyI.append(xy)
4042	if len(xyI):
4043	xyI = np.array(xyI)
4044	arcxI,arcyI = xyI.T
4045	Plot.plot(arcxI,arcyI,picker=3)
4046	if ellO:
4047	xyO = []
4048	for azm in Azm:
4049	xy = G2img.GetDetectorXY(dspO,azm,Data)
4050	if np.any(xy):
4051	xyO.append(xy)
4052	if len(xyO):
4053	xyO = np.array(xyO)
4054	arcxO,arcyO = xyO.T
4055	Plot.plot(arcxO,arcyO,picker=3)
4056	if ellO and ellI:
4057	Plot.plot([arcxI[0],arcxO[0]],[arcyI[0],arcyO[0]],picker=3)
4058	Plot.plot([arcxI[-1],arcxO[-1]],[arcyI[-1],arcyO[-1]],picker=3)
4059	for i in range(Nazm):
4060	cake = LRAzim[0]+i*delAzm-AzmthOff
4061	if Data['centerAzm']:
4062	cake += delAzm/2.
4063	ind = np.searchsorted(Azm,cake)
4064	Plot.plot([arcxI[ind],arcxO[ind]],[arcyI[ind],arcyO[ind]],color='k',dashes=(5,5))
4065
4066	if G2frame.PatternTree.GetItemText(G2frame.PickId) in 'Image Controls':
4067	for xring,yring in Data['ring']:
4068	Plot.plot(xring,yring,'r+',picker=3)
4069	if Data['setRings']:
4070	N = 0
4071	for ring in Data['rings']:
4072	xring,yring = np.array(ring).T[:2]
4073	Plot.plot(xring,yring,'.',color=colors[N%6])
4074	N += 1
4075	for ellipse in Data['ellipses']: #what about hyperbola?
4076	cent,phi,[width,height],col = ellipse
4077	if width > 0: #ellipses
4078	Plot.add_artist(Ellipse([cent[0],cent[1]],2width,2height,phi,ec=col,fc='none'))
4079	Plot.text(cent[0],cent[1],'+',color=col,ha='center',va='center')
4080	if G2frame.PatternTree.GetItemText(G2frame.PickId) in 'Stress/Strain':
4081	for N,ring in enumerate(StrSta['d-zero']):
4082	xring,yring = ring['ImxyObs']
4083	Plot.plot(xring,yring,colors[N%6]+'.')
4084	#masks - mask lines numbered after integration limit lines
4085	spots = Masks['Points']
4086	rings = Masks['Rings']
4087	arcs = Masks['Arcs']
4088	polygons = Masks['Polygons']
4089	if 'Frames' not in Masks:
4090	Masks['Frames'] = []
4091	frame = Masks['Frames']
4092	for spot in spots:
4093	if spot:
4094	x,y,d = spot
4095	Plot.add_artist(Circle((x,y),radius=d/2,fc='none',ec='r',picker=3))
4096	G2frame.ringList = []
4097	for iring,ring in enumerate(rings):
4098	if ring:
4099	tth,thick = ring
4100	wave = Data['wavelength']
4101	xy1 = []
4102	xy2 = []
4103	Azm = np.linspace(0,362,181)
4104	for azm in Azm:
4105	xy1.append(G2img.GetDetectorXY(Dsp(tth+thick/2.,wave),azm,Data)) #what about hyperbola
4106	xy2.append(G2img.GetDetectorXY(Dsp(tth-thick/2.,wave),azm,Data)) #what about hyperbola
4107	x1,y1 = np.array(xy1).T
4108	x2,y2 = np.array(xy2).T
4109	G2frame.ringList.append([Plot.plot(x1,y1,'r',picker=3),iring,'o'])
4110	G2frame.ringList.append([Plot.plot(x2,y2,'r',picker=3),iring,'i'])
4111	G2frame.arcList = []
4112	for iarc,arc in enumerate(arcs):
4113	if arc:
4114	tth,azm,thick = arc
4115	wave = Data['wavelength']
4116	xy1 = []
4117	xy2 = []
4118	aR = azm[0],azm[1],azm[1]-azm[0]
4119	if azm[1]-azm[0] > 180:
4120	aR[2] /= 2
4121	Azm = np.linspace(aR[0],aR[1],aR[2])
4122	for azm in Azm:
4123	xy1.append(G2img.GetDetectorXY(Dsp(tth+thick/2.,wave),azm,Data)) #what about hyperbola
4124	xy2.append(G2img.GetDetectorXY(Dsp(tth-thick/2.,wave),azm,Data)) #what about hyperbola
4125	x1,y1 = np.array(xy1).T
4126	x2,y2 = np.array(xy2).T
4127	G2frame.arcList.append([Plot.plot(x1,y1,'r',picker=3),iarc,'o'])
4128	G2frame.arcList.append([Plot.plot(x2,y2,'r',picker=3),iarc,'i'])
4129	G2frame.arcList.append([Plot.plot([x1[0],x2[0]],[y1[0],y2[0]],'r',picker=3),iarc,'l'])
4130	G2frame.arcList.append([Plot.plot([x1[-1],x2[-1]],[y1[-1],y2[-1]],'r',picker=3),iarc,'u'])
4131	G2frame.polyList = []
4132	for ipoly,polygon in enumerate(polygons):
4133	if polygon:
4134	x,y = np.hsplit(np.array(polygon),2)
4135	G2frame.polyList.append([Plot.plot(x,y,'r+',picker=10),ipoly])
4136	Plot.plot(x,y,'r')
4137	G2frame.frameList = []
4138	if frame:
4139	x,y = np.hsplit(np.array(frame),2)
4140	G2frame.frameList.append([Plot.plot(x,y,'g+',picker=10),0])
4141	Plot.plot(x,y,'g')
4142	if newImage:
4143	colorBar = Page.figure.colorbar(Img)
4144	Plot.set_xlim(xlim)
4145	Plot.set_ylim(ylim)
4146	if Data['invert_x']:
4147	Plot.invert_xaxis()
4148	if Data['invert_y']:
4149	Plot.invert_yaxis()
4150	if not newPlot and xylim:
4151	Page.toolbar.push_current()
4152	Plot.set_xlim(xylim[0])
4153	Plot.set_ylim(xylim[1])
4154	xylim = []
4155	Page.toolbar.push_current()
4156	Page.toolbar.draw()
4157	# patch for wx 2.9 on Mac, to force a redraw
4158	i,j= wx.__version__.split('.')[0:2]
4159	if int(i)+int(j)/10. > 2.8 and 'wxOSX' in wx.PlatformInfo:
4160	Page.canvas.draw()
4161	else:
4162	Page.canvas.draw()
4163	finally:
4164	wx.EndBusyCursor()
4165
4166	################################################################################
4167	##### PlotIntegration
4168	################################################################################
4169
4170	def PlotIntegration(G2frame,newPlot=False,event=None):
4171	'''Plot of 2D image after image integration with 2-theta and azimuth as coordinates
4172	'''
4173
4174	def OnMotion(event):
4175	Page.canvas.SetToolTipString('')
4176	Page.canvas.SetCursor(wx.CROSS_CURSOR)
4177	azm = event.ydata
4178	tth = event.xdata
4179	if azm and tth:
4180	G2frame.G2plotNB.status.SetFields(\
4181	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
4182
4183	try:
4184	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
4185	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4186	if not newPlot:
4187	Plot = Page.figure.gca() #get previous plot & get limits
4188	xylim = Plot.get_xlim(),Plot.get_ylim()
4189	Page.figure.clf()
4190	Plot = Page.figure.gca() #get a fresh plot after clf()
4191
4192	except ValueError:
4193	Plot = G2frame.G2plotNB.addMpl('2D Integration').gca()
4194	plotNum = G2frame.G2plotNB.plotList.index('2D Integration')
4195	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4196	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
4197	Page.views = False
4198	view = False
4199	Page.Choice = None
4200	if not event:
4201	Page.SetFocus()
4202
4203	Data = G2frame.PatternTree.GetItemPyData(
4204	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
4205	image = G2frame.Integrate[0]
4206	xsc = G2frame.Integrate[1]
4207	ysc = G2frame.Integrate[2]
4208	Imin,Imax = Data['range'][1]
4209	acolor = mpl.cm.get_cmap(Data['color'])
4210	Plot.set_title(G2frame.PatternTree.GetItemText(G2frame.Image)[4:])
4211	Plot.set_ylabel('azimuth',fontsize=12)
4212	Plot.set_xlabel('2-theta',fontsize=12)
4213	Img = Plot.imshow(image,cmap=acolor,vmin=Imin,vmax=Imax,interpolation='nearest', \
4214	extent=[ysc[0],ysc[-1],xsc[-1],xsc[0]],aspect='auto')
4215	colorBar = Page.figure.colorbar(Img)
4216	# if Data['ellipses']:
4217	# for ellipse in Data['ellipses']:
4218	# x,y = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color
4219	# tth,azm = G2img.GetTthAzm(x,y,Data)
4220	## azm = np.where(azm < 0.,azm+360,azm)
4221	# Plot.plot(tth,azm,'b,')
4222	if not newPlot:
4223	Page.toolbar.push_current()
4224	Plot.set_xlim(xylim[0])
4225	Plot.set_ylim(xylim[1])
4226	xylim = []
4227	Page.toolbar.push_current()
4228	Page.toolbar.draw()
4229	else:
4230	Page.canvas.draw()
4231
4232	################################################################################
4233	##### PlotTRImage
4234	################################################################################
4235
4236	def PlotTRImage(G2frame,tax,tay,taz,newPlot=False):
4237	'''a test plot routine - not normally used
4238	'''
4239
4240	def OnMotion(event):
4241	Page.canvas.SetToolTipString('')
4242	Page.canvas.SetCursor(wx.CROSS_CURSOR)
4243	azm = event.xdata
4244	tth = event.ydata
4245	if azm and tth:
4246	G2frame.G2plotNB.status.SetFields(\
4247	['','Detector 2-th =%9.3fdeg, azm = %7.2fdeg'%(tth,azm)])
4248
4249	try:
4250	plotNum = G2frame.G2plotNB.plotList.index('2D Transformed Powder Image')
4251	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4252	if not newPlot:
4253	Plot = Page.figure.gca() #get previous plot & get limits
4254	xylim = Plot.get_xlim(),Plot.get_ylim()
4255	Page.figure.clf()
4256	Plot = Page.figure.gca() #get a fresh plot after clf()
4257
4258	except ValueError:
4259	Plot = G2frame.G2plotNB.addMpl('2D Transformed Powder Image').gca()
4260	plotNum = G2frame.G2plotNB.plotList.index('2D Transformed Powder Image')
4261	Page = G2frame.G2plotNB.nb.GetPage(plotNum)
4262	Page.canvas.mpl_connect('motion_notify_event', OnMotion)
4263	Page.views = False
4264	view = False
4265	Page.Choice = None
4266	Page.SetFocus()
4267
4268	Data = G2frame.PatternTree.GetItemPyData(
4269	G2gd.GetPatternTreeItemId(G2frame,G2frame.Image, 'Image Controls'))
4270	Imin,Imax = Data['range'][1]
4271	step = (Imax-Imin)/5.
4272	V = np.arange(Imin,Imax,step)
4273	acolor = mpl.cm.get_cmap(Data['color'])
4274	Plot.set_title(G2frame.PatternTree.GetItemText(G2frame.Image)[4:])
4275	Plot.set_xlabel('azimuth',fontsize=12)
4276	Plot.set_ylabel('2-theta',fontsize=12)
4277	Plot.contour(tax,tay,taz,V,cmap=acolor)
4278	if Data['showLines']:
4279	IOtth = Data['IOtth']
4280	if Data['fullIntegrate']:
4281	LRAzim = [-180,180]
4282	else:
4283	LRAzim = Data['LRazimuth'] #NB: integers
4284	Plot.plot([LRAzim[0],LRAzim[1]],[IOtth[0],IOtth[0]],picker=True)
4285	Plot.plot([LRAzim[0],LRAzim[1]],[IOtth[1],IOtth[1]],picker=True)
4286	if not Data['fullIntegrate']:
4287	Plot.plot([LRAzim[0],LRAzim[0]],[IOtth[0],IOtth[1]],picker=True)
4288	Plot.plot([LRAzim[1],LRAzim[1]],[IOtth[0],IOtth[1]],picker=True)
4289	if Data['setRings']:
4290	rings = np.concatenate((Data['rings']),axis=0)
4291	for xring,yring,dsp in rings:
4292	x,y = G2img.GetTthAzm(xring,yring,Data)
4293	Plot.plot(y,x,'r+')
4294	if Data['ellipses']:
4295	for ellipse in Data['ellipses']:
4296	ring = np.array(G2img.makeIdealRing(ellipse[:3])) #skip color
4297	x,y = np.hsplit(ring,2)
4298	tth,a